Entering Link 1 = C:\G03W\l1.exe PID= 3868. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2004,2007, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 03, Revision E.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Wallingford CT, 2004. ****************************************** Gaussian 03: IA32W-G03RevE.01 11-Sep-2007 11-Feb-2011 ****************************************** %chk=c_opt_attempt3.chk %mem=500MB %nproc=1 Will use up to 1 processors via shared memory. ------------------------------------------------------------ # opt=(modredundant,noeigen) freq hf/3-21g geom=connectivity ------------------------------------------------------------ 1/11=1,18=120,38=1,57=2/1,3; 2/9=110,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/11=1,18=20/3(3); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/11=1,18=20/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C H 1 B1 C 1 B2 2 A1 H 3 B3 1 A2 2 D1 0 H 3 B4 1 A3 2 D2 0 C 1 B5 3 A4 4 D3 0 H 6 B6 1 A5 3 D4 0 H 6 B7 1 A6 3 D5 0 H 3 B8 1 A7 6 D6 0 C 3 B9 1 A8 6 D7 0 H 10 B10 3 A9 1 D8 0 C 10 B11 3 A10 1 D9 0 H 12 B12 10 A11 3 D10 0 C 12 B13 10 A12 3 D11 0 H 14 B14 12 A13 10 D12 0 H 14 B15 12 A14 10 D13 0 Variables: B1 1.07557 B2 1.38879 B3 1.07226 B4 1.07395 B5 1.3885 B6 1.07395 B7 1.07228 B8 3.89605 B9 3.08404 B10 1.07395 B11 1.3885 B12 1.07557 B13 1.38879 B14 1.07226 B15 1.07395 A1 117.84645 A2 121.41221 A3 121.12235 A4 124.29671 A5 121.12425 A6 121.4266 A7 58.32693 A8 61.10136 A9 83.8415 A10 56.24868 A11 117.85683 A12 124.29671 A13 121.41221 A14 121.12235 D1 0.02999 D2 -179.981 D3 -179.99583 D4 0. D5 -179.97875 D6 -33.85748 D7 -46.90507 D8 -49.34749 D9 176.43495 D10 -123.6833 D11 56.34253 D12 -179.99583 D13 -0.00683 The following ModRedundant input section has been read: B 3 14 2.2000 F B 6 10 2.2000 F Iteration 1 RMS(Cart)= 0.00016989 RMS(Int)= 0.00009953 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00009953 Iteration 1 RMS(Cart)= 0.00006603 RMS(Int)= 0.00004609 Iteration 2 RMS(Cart)= 0.00003073 RMS(Int)= 0.00005147 Iteration 3 RMS(Cart)= 0.00001522 RMS(Int)= 0.00005725 Iteration 4 RMS(Cart)= 0.00000761 RMS(Int)= 0.00006060 Iteration 5 RMS(Cart)= 0.00000379 RMS(Int)= 0.00006235 Iteration 6 RMS(Cart)= 0.00000188 RMS(Int)= 0.00006323 Iteration 7 RMS(Cart)= 0.00000093 RMS(Int)= 0.00006367 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0756 estimate D2E/DX2 ! ! R2 R(1,3) 1.3888 estimate D2E/DX2 ! ! R3 R(1,6) 1.3885 estimate D2E/DX2 ! ! R4 R(1,11) 2.4912 estimate D2E/DX2 ! ! R5 R(3,4) 1.0723 estimate D2E/DX2 ! ! R6 R(3,5) 1.0739 estimate D2E/DX2 ! ! R7 R(3,14) 2.2 Frozen ! ! R8 R(3,16) 2.247 estimate D2E/DX2 ! ! R9 R(4,14) 2.545 estimate D2E/DX2 ! ! R10 R(5,12) 2.1483 estimate D2E/DX2 ! ! R11 R(5,14) 2.0024 estimate D2E/DX2 ! ! R12 R(6,7) 1.074 estimate D2E/DX2 ! ! R13 R(6,8) 1.0723 estimate D2E/DX2 ! ! R14 R(6,9) 2.4515 estimate D2E/DX2 ! ! R15 R(6,10) 2.2 Frozen ! ! R16 R(6,11) 2.2181 estimate D2E/DX2 ! ! R17 R(7,10) 2.005 estimate D2E/DX2 ! ! R18 R(7,12) 2.465 estimate D2E/DX2 ! ! R19 R(9,10) 1.0722 estimate D2E/DX2 ! ! R20 R(10,11) 1.0739 estimate D2E/DX2 ! ! R21 R(10,12) 1.3884 estimate D2E/DX2 ! ! R22 R(12,13) 1.0756 estimate D2E/DX2 ! ! R23 R(12,14) 1.3888 estimate D2E/DX2 ! ! R24 R(14,15) 1.0723 estimate D2E/DX2 ! ! R25 R(14,16) 1.074 estimate D2E/DX2 ! ! A1 A(2,1,3) 117.8468 estimate D2E/DX2 ! ! A2 A(2,1,6) 117.8572 estimate D2E/DX2 ! ! A3 A(3,1,6) 124.296 estimate D2E/DX2 ! ! A4 A(1,3,4) 121.4097 estimate D2E/DX2 ! ! A5 A(1,3,5) 121.1256 estimate D2E/DX2 ! ! A6 A(4,3,5) 117.4647 estimate D2E/DX2 ! ! A7 A(1,6,7) 121.112 estimate D2E/DX2 ! ! A8 A(1,6,8) 121.4327 estimate D2E/DX2 ! ! A9 A(7,6,8) 117.4553 estimate D2E/DX2 ! ! A10 A(9,10,11) 117.445 estimate D2E/DX2 ! ! A11 A(9,10,12) 121.4341 estimate D2E/DX2 ! ! A12 A(11,10,12) 121.121 estimate D2E/DX2 ! ! A13 A(10,12,13) 117.8614 estimate D2E/DX2 ! ! A14 A(10,12,14) 124.2877 estimate D2E/DX2 ! ! A15 A(13,12,14) 117.851 estimate D2E/DX2 ! ! A16 A(12,14,15) 121.412 estimate D2E/DX2 ! ! A17 A(12,14,16) 121.1228 estimate D2E/DX2 ! ! A18 A(15,14,16) 117.4652 estimate D2E/DX2 ! ! D1 D(2,1,3,4) 0.029 estimate D2E/DX2 ! ! D2 D(2,1,3,5) -179.9707 estimate D2E/DX2 ! ! D3 D(6,1,3,4) -179.9979 estimate D2E/DX2 ! ! D4 D(6,1,3,5) 0.0024 estimate D2E/DX2 ! ! D5 D(2,1,6,7) 179.984 estimate D2E/DX2 ! ! D6 D(2,1,6,8) -0.0051 estimate D2E/DX2 ! ! D7 D(3,1,6,7) 0.0109 estimate D2E/DX2 ! ! D8 D(3,1,6,8) -179.9782 estimate D2E/DX2 ! ! D9 D(9,10,12,13) -0.022 estimate D2E/DX2 ! ! D10 D(9,10,12,14) -179.9994 estimate D2E/DX2 ! ! D11 D(11,10,12,13) 179.9886 estimate D2E/DX2 ! ! D12 D(11,10,12,14) 0.0112 estimate D2E/DX2 ! ! D13 D(10,12,14,15) -179.9942 estimate D2E/DX2 ! ! D14 D(10,12,14,16) -0.0031 estimate D2E/DX2 ! ! D15 D(13,12,14,15) 0.0284 estimate D2E/DX2 ! ! D16 D(13,12,14,16) -179.9805 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 69 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000088 0.000150 0.000158 2 1 0 0.000025 0.000353 1.075727 3 6 0 1.227863 -0.000093 -0.648714 4 1 0 2.149500 -0.000544 -0.100671 5 1 0 1.289175 0.000170 -1.720906 6 6 0 -1.227749 0.000689 -0.648517 7 1 0 -1.288838 0.000777 -1.720744 8 1 0 -2.149601 0.001206 -0.100810 9 1 0 -1.867209 -1.846073 -2.128576 10 6 0 -0.951713 -1.970967 -1.584663 11 1 0 -1.025133 -2.205447 -0.539237 12 6 0 0.283113 -1.835316 -2.204642 13 1 0 0.295514 -1.599957 -3.254071 14 6 0 1.503474 -1.984062 -1.558610 15 1 0 2.431360 -1.868781 -2.083473 16 1 0 1.552401 -2.219327 -0.511883 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075569 0.000000 3 C 1.388848 2.116904 0.000000 4 H 2.151951 2.450337 1.072271 0.000000 5 H 2.150409 3.079458 1.073944 1.834481 0.000000 6 C 1.388499 2.116706 2.455612 3.421395 2.735859 7 H 2.149972 3.079191 2.735514 3.800895 2.578013 8 H 2.151884 2.450537 3.421618 4.299102 3.801302 9 H 3.380265 4.142874 3.895781 4.863366 3.679344 10 C 2.702323 3.445225 3.083974 3.962615 2.987561 11 H 2.491250 2.919693 3.154610 3.890017 3.408388 12 C 2.882756 3.769700 2.584861 3.358047 2.148294 13 H 3.638369 4.625522 3.196361 3.992407 2.428655 14 C 2.937270 3.624637 2.200001 2.545050 2.002359 15 H 3.707608 4.402907 2.645549 2.738842 2.220139 16 H 2.756536 3.139643 2.247009 2.334228 2.541101 6 7 8 9 10 6 C 0.000000 7 H 1.073966 0.000000 8 H 1.072285 1.834421 0.000000 9 H 2.451533 1.977801 2.757539 0.000000 10 C 2.199998 2.004980 2.743397 1.072182 0.000000 11 H 2.218114 2.516530 2.515147 1.834186 1.073912 12 C 2.841680 2.465041 3.703650 2.151695 1.388370 13 H 3.416331 2.724631 4.299462 2.450446 2.116636 14 C 3.496725 3.429706 4.405841 3.421317 2.455360 15 H 4.352367 4.179318 5.330386 4.298866 3.421174 16 H 3.560390 3.803005 4.336424 3.800888 2.735530 11 12 13 14 15 11 H 0.000000 12 C 2.149902 0.000000 13 H 3.079132 1.075569 0.000000 14 C 2.735322 1.388799 2.116907 0.000000 15 H 3.800704 2.151921 2.450389 1.072260 0.000000 16 H 2.577717 2.150347 3.079445 1.073956 1.834488 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.255093 -0.748700 0.214503 2 1 0 1.810411 -1.175736 1.030659 3 6 0 0.196661 -1.483038 -0.304503 4 1 0 -0.063568 -2.444854 0.091673 5 1 0 -0.392806 -1.107164 -1.119735 6 6 0 1.643685 0.500227 -0.251446 7 1 0 1.126189 0.975068 -1.063928 8 1 0 2.469759 1.027323 0.183946 9 1 0 0.108111 2.409015 -0.158936 10 6 0 -0.228001 1.508031 0.315225 11 1 0 0.209163 1.254636 1.262835 12 6 0 -1.191080 0.697449 -0.270443 13 1 0 -1.593822 1.001343 -1.220335 14 6 0 -1.668878 -0.479942 0.290113 15 1 0 -2.414719 -1.071444 -0.203434 16 1 0 -1.303596 -0.832346 1.236560 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7692114 3.6529742 2.3285050 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.4600095414 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.546957016 A.U. after 14 cycles Convg = 0.2532D-08 -V/T = 2.0015 S**2 = 0.0000 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.18189 -11.17253 -11.16846 -11.16230 -11.16149 Alpha occ. eigenvalues -- -11.15985 -1.10041 -1.03475 -0.95836 -0.87452 Alpha occ. eigenvalues -- -0.77461 -0.74687 -0.66190 -0.64508 -0.61521 Alpha occ. eigenvalues -- -0.58780 -0.54227 -0.52670 -0.51783 -0.50285 Alpha occ. eigenvalues -- -0.44965 -0.31555 -0.26323 Alpha virt. eigenvalues -- 0.11877 0.17784 0.27134 0.28582 0.29725 Alpha virt. eigenvalues -- 0.30094 0.32103 0.35900 0.36653 0.37634 Alpha virt. eigenvalues -- 0.38406 0.39714 0.41419 0.53137 0.55058 Alpha virt. eigenvalues -- 0.58335 0.59289 0.85602 0.89533 0.93222 Alpha virt. eigenvalues -- 0.94213 0.99126 1.00870 1.03126 1.05939 Alpha virt. eigenvalues -- 1.07058 1.07374 1.13507 1.16738 1.19837 Alpha virt. eigenvalues -- 1.21858 1.28144 1.30225 1.32612 1.33968 Alpha virt. eigenvalues -- 1.36958 1.37647 1.40098 1.41902 1.42983 Alpha virt. eigenvalues -- 1.47905 1.56759 1.64741 1.66342 1.71982 Alpha virt. eigenvalues -- 1.74102 1.85410 1.99409 2.20409 2.23779 Alpha virt. eigenvalues -- 2.46847 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.282016 0.405253 0.438423 -0.046050 -0.051262 0.433841 2 H 0.405253 0.450914 -0.037817 -0.001363 0.001805 -0.038869 3 C 0.438423 -0.037817 5.399209 0.391909 0.416135 -0.090279 4 H -0.046050 -0.001363 0.391909 0.460384 -0.020712 0.002315 5 H -0.051262 0.001805 0.416135 -0.020712 0.462374 0.002008 6 C 0.433841 -0.038869 -0.090279 0.002315 0.002008 5.369673 7 H -0.049315 0.001743 0.002098 -0.000007 0.001304 0.407606 8 H -0.046462 -0.001322 0.002246 -0.000040 0.000004 0.391483 9 H 0.001337 -0.000017 0.000263 -0.000001 -0.000020 -0.011040 10 C -0.044184 0.000244 -0.022954 0.000267 0.000327 0.028280 11 H -0.009092 0.000232 0.000860 -0.000006 0.000126 -0.016794 12 C -0.028081 -0.000078 -0.068696 0.001477 -0.028787 -0.032611 13 H 0.000192 0.000001 0.000173 -0.000013 0.000459 0.000258 14 C -0.020220 -0.000020 0.035644 -0.003952 -0.037112 -0.006987 15 H 0.000645 -0.000004 -0.004832 -0.000082 -0.000999 0.000014 16 H -0.003685 0.000202 -0.013591 -0.001244 0.001107 0.000194 7 8 9 10 11 12 1 C -0.049315 -0.046462 0.001337 -0.044184 -0.009092 -0.028081 2 H 0.001743 -0.001322 -0.000017 0.000244 0.000232 -0.000078 3 C 0.002098 0.002246 0.000263 -0.022954 0.000860 -0.068696 4 H -0.000007 -0.000040 -0.000001 0.000267 -0.000006 0.001477 5 H 0.001304 0.000004 -0.000020 0.000327 0.000126 -0.028787 6 C 0.407606 0.391483 -0.011040 0.028280 -0.016794 -0.032611 7 H 0.448931 -0.020823 -0.003684 -0.028707 0.000817 -0.012061 8 H -0.020823 0.457901 -0.000039 -0.000743 -0.000523 0.000805 9 H -0.003684 -0.000039 0.461750 0.394516 -0.019053 -0.047867 10 C -0.028707 -0.000743 0.394516 5.410734 0.401664 0.446561 11 H 0.000817 -0.000523 -0.019053 0.401664 0.437341 -0.049127 12 C -0.012061 0.000805 -0.047867 0.446561 -0.049127 5.355756 13 H 0.000521 -0.000006 -0.001179 -0.037810 0.001750 0.404141 14 C 0.000203 0.000002 0.002367 -0.093557 0.001635 0.433055 15 H -0.000002 0.000000 -0.000044 0.002302 0.000001 -0.047817 16 H 0.000024 0.000002 -0.000007 0.001642 0.001262 -0.047791 13 14 15 16 1 C 0.000192 -0.020220 0.000645 -0.003685 2 H 0.000001 -0.000020 -0.000004 0.000202 3 C 0.000173 0.035644 -0.004832 -0.013591 4 H -0.000013 -0.003952 -0.000082 -0.001244 5 H 0.000459 -0.037112 -0.000999 0.001107 6 C 0.000258 -0.006987 0.000014 0.000194 7 H 0.000521 0.000203 -0.000002 0.000024 8 H -0.000006 0.000002 0.000000 0.000002 9 H -0.001179 0.002367 -0.000044 -0.000007 10 C -0.037810 -0.093557 0.002302 0.001642 11 H 0.001750 0.001635 0.000001 0.001262 12 C 0.404141 0.433055 -0.047817 -0.047791 13 H 0.449051 -0.039848 -0.001100 0.001749 14 C -0.039848 5.382631 0.391307 0.397074 15 H -0.001100 0.391307 0.453150 -0.019087 16 H 0.001749 0.397074 -0.019087 0.429376 Mulliken atomic charges: 1 1 C -0.263356 2 H 0.219097 3 C -0.448794 4 H 0.217117 5 H 0.253244 6 C -0.439093 7 H 0.251351 8 H 0.217513 9 H 0.222718 10 C -0.458582 11 H 0.248907 12 C -0.278879 13 H 0.221660 14 C -0.442223 15 H 0.226546 16 H 0.252775 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.044258 2 H 0.000000 3 C 0.021567 4 H 0.000000 5 H 0.000000 6 C 0.029771 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.013043 11 H 0.000000 12 C -0.057219 13 H 0.000000 14 C 0.037097 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 588.2975 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1365 Y= 0.0191 Z= 0.1543 Tot= 0.2068 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.6323 YY= -38.6770 ZZ= -39.0443 XY= 4.7107 XZ= 4.0453 YZ= -3.1106 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.1811 YY= 0.7742 ZZ= 0.4069 XY= 4.7107 XZ= 4.0453 YZ= -3.1106 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.4450 YYY= -0.5702 ZZZ= 1.0980 XYY= 1.0026 XXY= -1.7496 XXZ= 0.7700 XZZ= -1.4408 YZZ= 0.8075 YYZ= 0.3261 XYZ= -0.3057 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -408.8566 YYYY= -314.5019 ZZZZ= -86.2451 XXXY= 22.2127 XXXZ= 22.2949 YYYX= 16.5464 YYYZ= -14.9993 ZZZX= 7.7032 ZZZY= -6.2288 XXYY= -121.9558 XXZZ= -83.6616 YYZZ= -69.6367 XXYZ= -3.9863 YYXZ= 6.2517 ZZXY= 2.0595 N-N= 2.294600095414D+02 E-N=-9.969762453082D+02 KE= 2.312104970305D+02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002799215 0.027565315 -0.004857829 2 1 -0.000153850 -0.002723871 0.000339676 3 6 -0.001584300 -0.010784947 -0.009632997 4 1 -0.000175479 0.008045624 0.000336820 5 1 0.003526966 0.043368067 0.014242873 6 6 0.023240980 -0.014849036 -0.012919411 7 1 -0.002987511 0.037821896 0.010222141 8 1 -0.000120214 -0.002381676 0.000130976 9 1 0.000841579 -0.012552801 -0.002372274 10 6 0.011693807 0.008823538 0.009777777 11 1 -0.001095003 -0.023687188 -0.010903266 12 6 -0.011450297 -0.054251024 -0.003880732 13 1 0.000307413 0.002060468 -0.000463223 14 6 -0.025526064 0.016667819 0.018949037 15 1 -0.000219019 -0.001019705 -0.000126262 16 1 0.000901779 -0.022102480 -0.008843306 ------------------------------------------------------------------- Cartesian Forces: Max 0.054251024 RMS 0.015649059 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.031069943 RMS 0.011170352 Search for a local minimum. Step number 1 out of a maximum of 69 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. Eigenvalues --- 0.02081 0.02143 0.02208 0.02224 0.02237 Eigenvalues --- 0.02238 0.02238 0.02240 0.02241 0.02621 Eigenvalues --- 0.02747 0.03052 0.03804 0.03892 0.10042 Eigenvalues --- 0.13372 0.14470 0.15226 0.15892 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.18546 Eigenvalues --- 0.20900 0.34226 0.34626 0.35987 0.36262 Eigenvalues --- 0.36535 0.36535 0.36673 0.36745 0.36943 Eigenvalues --- 0.36946 0.43581 0.44570 0.46661 0.47221 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-5.25110020D-02. Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.413 Iteration 1 RMS(Cart)= 0.06504437 RMS(Int)= 0.00210552 Iteration 2 RMS(Cart)= 0.00366314 RMS(Int)= 0.00068980 Iteration 3 RMS(Cart)= 0.00000863 RMS(Int)= 0.00068978 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00068978 Iteration 1 RMS(Cart)= 0.00050121 RMS(Int)= 0.00013517 Iteration 2 RMS(Cart)= 0.00013348 RMS(Int)= 0.00014822 Iteration 3 RMS(Cart)= 0.00003613 RMS(Int)= 0.00015656 Iteration 4 RMS(Cart)= 0.00001065 RMS(Int)= 0.00015962 Iteration 5 RMS(Cart)= 0.00000385 RMS(Int)= 0.00016076 Iteration 6 RMS(Cart)= 0.00000171 RMS(Int)= 0.00016120 Iteration 7 RMS(Cart)= 0.00000083 RMS(Int)= 0.00016139 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03253 0.00034 0.00000 0.00034 0.00034 2.03287 R2 2.62454 -0.01326 0.00000 -0.01210 -0.01239 2.61215 R3 2.62388 -0.01325 0.00000 -0.01316 -0.01349 2.61039 R4 4.70778 0.01699 0.00000 0.10121 0.10096 4.80874 R5 2.02630 -0.00052 0.00000 -0.00321 -0.00412 2.02218 R6 2.02946 -0.00985 0.00000 -0.00907 -0.00902 2.02044 R7 4.15740 -0.01914 0.00000 0.00000 0.00000 4.15740 R8 4.24623 0.01318 0.00000 0.07933 0.08071 4.32694 R9 4.80945 0.00105 0.00000 0.03703 0.03875 4.84819 R10 4.05969 0.03082 0.00000 0.15460 0.15421 4.21389 R11 3.78391 0.02589 0.00000 0.09410 0.09294 3.87685 R12 2.02950 -0.01394 0.00000 -0.01229 -0.01230 2.01720 R13 2.02632 0.00017 0.00000 0.00017 0.00017 2.02649 R14 4.63273 0.01125 0.00000 0.07905 0.08009 4.71282 R15 4.15739 -0.01244 0.00000 0.00000 0.00000 4.15739 R16 4.19163 0.00161 0.00000 0.02261 0.02233 4.21396 R17 3.78886 0.03107 0.00000 0.13061 0.13168 3.92054 R18 4.65825 -0.00942 0.00000 -0.00470 -0.00351 4.65475 R19 2.02613 -0.00594 0.00000 -0.00712 -0.00761 2.01852 R20 2.02940 -0.00596 0.00000 -0.00663 -0.00655 2.02285 R21 2.62364 -0.01751 0.00000 -0.01597 -0.01633 2.60731 R22 2.03253 0.00091 0.00000 0.00090 0.00090 2.03343 R23 2.62445 -0.02540 0.00000 -0.01782 -0.01716 2.60729 R24 2.02628 -0.00024 0.00000 -0.00023 -0.00023 2.02605 R25 2.02948 -0.00746 0.00000 -0.00804 -0.00848 2.02100 A1 2.05681 0.00323 0.00000 0.01122 0.01176 2.06857 A2 2.05700 0.00291 0.00000 0.01061 0.01110 2.06809 A3 2.16938 -0.00614 0.00000 -0.02182 -0.02301 2.14637 A4 2.11900 0.00513 0.00000 0.01673 0.01730 2.13630 A5 2.11404 -0.01026 0.00000 -0.02573 -0.02590 2.08814 A6 2.05015 0.00513 0.00000 0.00899 0.00853 2.05867 A7 2.11380 0.00623 0.00000 -0.00210 -0.00321 2.11059 A8 2.11940 -0.00317 0.00000 0.00095 0.00132 2.12073 A9 2.04998 -0.00306 0.00000 0.00115 0.00153 2.05151 A10 2.04980 0.00197 0.00000 0.00303 0.00275 2.05255 A11 2.11942 0.00698 0.00000 0.01550 0.01565 2.13508 A12 2.11396 -0.00895 0.00000 -0.01852 -0.01863 2.09533 A13 2.05707 0.00921 0.00000 0.01450 0.01430 2.07137 A14 2.16923 -0.01782 0.00000 -0.02784 -0.02799 2.14124 A15 2.05689 0.00861 0.00000 0.01335 0.01310 2.06999 A16 2.11904 0.00040 0.00000 0.00123 0.00099 2.12002 A17 2.11399 -0.00084 0.00000 -0.00253 -0.00287 2.11112 A18 2.05015 0.00044 0.00000 0.00131 0.00107 2.05122 D1 0.00051 -0.00766 0.00000 -0.02388 -0.02290 -0.02239 D2 -3.14108 -0.00889 0.00000 -0.03764 -0.03652 3.10559 D3 -3.14156 -0.00484 0.00000 -0.00478 -0.00343 3.13820 D4 0.00004 -0.00607 0.00000 -0.01854 -0.01705 -0.01701 D5 3.14131 -0.01100 0.00000 -0.03272 -0.03078 3.11053 D6 -0.00009 -0.00065 0.00000 -0.00179 -0.00161 -0.00170 D7 0.00019 -0.01382 0.00000 -0.05182 -0.05024 -0.05005 D8 -3.14121 -0.00347 0.00000 -0.02090 -0.02107 3.12090 D9 -0.00038 0.00680 0.00000 0.02067 0.01993 0.01955 D10 -3.14158 -0.00162 0.00000 -0.01721 -0.01799 3.12361 D11 3.14139 -0.00314 0.00000 -0.00354 -0.00395 3.13744 D12 0.00019 -0.01156 0.00000 -0.04142 -0.04187 -0.04168 D13 -3.14149 0.00332 0.00000 0.01406 0.01407 -3.12742 D14 -0.00005 0.01375 0.00000 0.05993 0.05880 0.05874 D15 0.00050 -0.00509 0.00000 -0.02382 -0.02382 -0.02332 D16 -3.14125 0.00533 0.00000 0.02205 0.02091 -3.12035 Item Value Threshold Converged? Maximum Force 0.030524 0.000450 NO RMS Force 0.010797 0.000300 NO Maximum Displacement 0.187034 0.001800 NO RMS Displacement 0.067529 0.001200 NO Predicted change in Energy=-1.955619D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.040496 -0.004149 0.000615 2 1 0 0.040363 -0.056247 1.075099 3 6 0 1.254920 0.049982 -0.657389 4 1 0 2.189431 0.062072 -0.136198 5 1 0 1.276867 0.068707 -1.726172 6 6 0 -1.172659 -0.016371 -0.659883 7 1 0 -1.219097 0.061990 -1.723445 8 1 0 -2.100771 -0.077651 -0.126182 9 1 0 -1.895300 -1.890236 -2.138408 10 6 0 -0.977723 -1.994986 -1.601726 11 1 0 -1.036822 -2.239979 -0.561370 12 6 0 0.252840 -1.852359 -2.209195 13 1 0 0.286495 -1.609637 -3.256965 14 6 0 1.442090 -1.965641 -1.518923 15 1 0 2.387539 -1.838410 -2.008225 16 1 0 1.453427 -2.224308 -0.481268 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075746 0.000000 3 C 1.382290 2.118477 0.000000 4 H 2.154304 2.469764 1.070092 0.000000 5 H 2.125021 3.064584 1.069173 1.833258 0.000000 6 C 1.381359 2.117351 2.428487 3.403535 2.672899 7 H 2.136195 3.071167 2.693952 3.759976 2.495974 8 H 2.146276 2.455196 3.399872 4.292488 3.740297 9 H 3.446744 4.175756 3.985191 4.950291 3.751005 10 C 2.750944 3.458410 3.171491 4.050941 3.059001 11 H 2.544676 2.933776 3.241176 3.986091 3.469863 12 C 2.888638 3.749367 2.651635 3.422389 2.229896 13 H 3.640045 4.608728 3.232642 4.019324 2.478104 14 C 2.849721 3.512773 2.200002 2.565554 2.051541 15 H 3.592849 4.265235 2.583332 2.674989 2.224914 16 H 2.675386 3.019854 2.289720 2.426584 2.615125 6 7 8 9 10 6 C 0.000000 7 H 1.067455 0.000000 8 H 1.072373 1.829780 0.000000 9 H 2.493916 2.107280 2.716014 0.000000 10 C 2.199997 2.074663 2.667328 1.068152 0.000000 11 H 2.229931 2.585093 2.448885 1.829305 1.070447 12 C 2.793433 2.463186 3.609434 2.149640 1.379726 13 H 3.378234 2.722651 4.224668 2.467820 2.118149 14 C 3.372613 3.351870 4.249246 3.395236 2.421407 15 H 4.220529 4.086617 5.175643 4.285131 3.393338 16 H 3.435582 3.729953 4.167319 3.751226 2.686727 11 12 13 14 15 11 H 0.000000 12 C 2.128099 0.000000 13 H 3.068344 1.076043 0.000000 14 C 2.671549 1.379719 2.117293 0.000000 15 H 3.739104 2.144184 2.454806 1.072137 0.000000 16 H 2.491586 2.136700 3.073116 1.069469 1.831142 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.355553 -0.520135 0.236706 2 1 0 1.940309 -0.798883 1.095537 3 6 0 0.503220 -1.458590 -0.314253 4 1 0 0.420665 -2.453851 0.070112 5 1 0 -0.110749 -1.190615 -1.147537 6 6 0 1.474459 0.766357 -0.252123 7 1 0 0.933944 1.076032 -1.118958 8 1 0 2.129736 1.481405 0.205372 9 1 0 -0.388032 2.423417 -0.182175 10 6 0 -0.536275 1.476348 0.289029 11 1 0 -0.081461 1.321720 1.245633 12 6 0 -1.304249 0.481267 -0.279893 13 1 0 -1.754256 0.661746 -1.240513 14 6 0 -1.483722 -0.751883 0.312354 15 1 0 -2.074465 -1.515804 -0.153398 16 1 0 -1.069607 -0.965353 1.275009 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6694763 3.7562553 2.3597346 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.1605456516 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.564955665 A.U. after 15 cycles Convg = 0.3064D-08 -V/T = 2.0011 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001265547 0.028574198 0.000313596 2 1 -0.000178270 -0.002196342 -0.000016815 3 6 -0.003793632 -0.021195822 -0.011184379 4 1 0.000774416 0.006277744 0.001094020 5 1 0.004566195 0.039273827 0.007801912 6 6 0.013242681 -0.018167033 -0.009967758 7 1 -0.004209916 0.032806409 0.005822624 8 1 -0.000246288 0.001000246 -0.000268450 9 1 -0.001694206 -0.008657630 -0.003432365 10 6 0.008808432 0.014635842 0.014622133 11 1 -0.002393880 -0.023369129 -0.007566285 12 6 -0.006868034 -0.045161697 -0.006408083 13 1 0.000196030 0.001556583 0.000140465 14 6 -0.011918496 0.018928613 0.014865667 15 1 0.000322397 -0.003934519 -0.000276293 16 1 0.002127023 -0.020371290 -0.005539986 ------------------------------------------------------------------- Cartesian Forces: Max 0.045161697 RMS 0.013943880 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.023662756 RMS 0.007368422 Search for a local minimum. Step number 2 out of a maximum of 69 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 Trust test= 9.20D-01 RLast= 3.05D-01 DXMaxT set to 4.24D-01 Maximum step size ( 0.424) exceeded in linear search. -- Step size scaled by 0.821 Quartic linear search produced a step of 1.41497. Iteration 1 RMS(Cart)= 0.09376166 RMS(Int)= 0.00533169 Iteration 2 RMS(Cart)= 0.00943719 RMS(Int)= 0.00233246 Iteration 3 RMS(Cart)= 0.00007790 RMS(Int)= 0.00233210 Iteration 4 RMS(Cart)= 0.00000107 RMS(Int)= 0.00233210 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00233210 Iteration 1 RMS(Cart)= 0.00187721 RMS(Int)= 0.00046256 Iteration 2 RMS(Cart)= 0.00049468 RMS(Int)= 0.00050659 Iteration 3 RMS(Cart)= 0.00013138 RMS(Int)= 0.00053366 Iteration 4 RMS(Cart)= 0.00003692 RMS(Int)= 0.00054307 Iteration 5 RMS(Cart)= 0.00001224 RMS(Int)= 0.00054633 Iteration 6 RMS(Cart)= 0.00000506 RMS(Int)= 0.00054755 Iteration 7 RMS(Cart)= 0.00000237 RMS(Int)= 0.00054803 Iteration 8 RMS(Cart)= 0.00000115 RMS(Int)= 0.00054824 Iteration 9 RMS(Cart)= 0.00000056 RMS(Int)= 0.00054833 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03287 0.00009 0.00047 0.00000 0.00048 2.03334 R2 2.61215 -0.00663 -0.01754 0.00000 -0.01867 2.59348 R3 2.61039 -0.00784 -0.01909 0.00000 -0.02031 2.59008 R4 4.80874 0.00963 0.14286 0.00000 0.14169 4.95043 R5 2.02218 0.00195 -0.00583 0.00000 -0.00934 2.01284 R6 2.02044 -0.00538 -0.01276 0.00000 -0.01232 2.00812 R7 4.15740 -0.01287 0.00000 0.00000 0.00000 4.15740 R8 4.32694 0.01142 0.11421 0.00000 0.11882 4.44576 R9 4.84819 -0.00127 0.05483 0.00000 0.06121 4.90940 R10 4.21389 0.02052 0.21820 0.00000 0.21667 4.43056 R11 3.87685 0.01975 0.13151 0.00000 0.12750 4.00435 R12 2.01720 -0.00655 -0.01741 0.00000 -0.01792 1.99927 R13 2.02649 0.00002 0.00023 0.00000 0.00024 2.02673 R14 4.71282 0.00437 0.11333 0.00000 0.11658 4.82940 R15 4.15739 -0.01186 0.00000 0.00000 0.00000 4.15739 R16 4.21396 0.00685 0.03160 0.00000 0.03123 4.24519 R17 3.92054 0.02366 0.18632 0.00000 0.18938 4.10992 R18 4.65475 -0.00105 -0.00496 0.00000 -0.00040 4.65434 R19 2.01852 0.00026 -0.01077 0.00000 -0.01247 2.00605 R20 2.02285 -0.00380 -0.00927 0.00000 -0.00915 2.01370 R21 2.60731 -0.00784 -0.02311 0.00000 -0.02408 2.58323 R22 2.03343 0.00022 0.00127 0.00000 0.00127 2.03469 R23 2.60729 -0.01058 -0.02428 0.00000 -0.02170 2.58559 R24 2.02605 -0.00006 -0.00033 0.00000 -0.00033 2.02572 R25 2.02100 -0.00403 -0.01200 0.00000 -0.01369 2.00732 A1 2.06857 0.00261 0.01663 0.00000 0.01812 2.08669 A2 2.06809 0.00226 0.01571 0.00000 0.01679 2.08488 A3 2.14637 -0.00493 -0.03255 0.00000 -0.03575 2.11062 A4 2.13630 0.00115 0.02448 0.00000 0.02544 2.16174 A5 2.08814 -0.00364 -0.03665 0.00000 -0.03627 2.05187 A6 2.05867 0.00259 0.01207 0.00000 0.01046 2.06913 A7 2.11059 0.00211 -0.00454 0.00000 -0.00711 2.10349 A8 2.12073 -0.00079 0.00187 0.00000 0.00272 2.12345 A9 2.05151 -0.00156 0.00216 0.00000 0.00301 2.05452 A10 2.05255 0.00029 0.00389 0.00000 0.00289 2.05543 A11 2.13508 0.00131 0.02215 0.00000 0.02235 2.15743 A12 2.09533 -0.00185 -0.02637 0.00000 -0.02632 2.06901 A13 2.07137 0.00328 0.02023 0.00000 0.01908 2.09045 A14 2.14124 -0.00634 -0.03961 0.00000 -0.03907 2.10217 A15 2.06999 0.00288 0.01854 0.00000 0.01701 2.08700 A16 2.12002 0.00017 0.00139 0.00000 0.00026 2.12029 A17 2.11112 0.00038 -0.00407 0.00000 -0.00430 2.10682 A18 2.05122 -0.00100 0.00151 0.00000 0.00037 2.05160 D1 -0.02239 -0.00825 -0.03240 0.00000 -0.02884 -0.05123 D2 3.10559 -0.00011 -0.05167 0.00000 -0.04774 3.05785 D3 3.13820 -0.00418 -0.00485 0.00000 0.00019 3.13839 D4 -0.01701 0.00396 -0.02413 0.00000 -0.01871 -0.03572 D5 3.11053 -0.00728 -0.04356 0.00000 -0.03676 3.07377 D6 -0.00170 0.00287 -0.00228 0.00000 -0.00153 -0.00323 D7 -0.05005 -0.01134 -0.07109 0.00000 -0.06575 -0.11581 D8 3.12090 -0.00119 -0.02982 0.00000 -0.03052 3.09038 D9 0.01955 0.00760 0.02820 0.00000 0.02587 0.04541 D10 3.12361 0.00166 -0.02546 0.00000 -0.02771 3.09590 D11 3.13744 -0.00507 -0.00559 0.00000 -0.00684 3.13060 D12 -0.04168 -0.01100 -0.05925 0.00000 -0.06042 -0.10210 D13 -3.12742 -0.00040 0.01991 0.00000 0.01987 -3.10755 D14 0.05874 0.01192 0.08320 0.00000 0.07938 0.13812 D15 -0.02332 -0.00632 -0.03370 0.00000 -0.03356 -0.05689 D16 -3.12035 0.00600 0.02958 0.00000 0.02595 -3.09440 Item Value Threshold Converged? Maximum Force 0.023207 0.000450 NO RMS Force 0.006979 0.000300 NO Maximum Displacement 0.269203 0.001800 NO RMS Displacement 0.099381 0.001200 NO Predicted change in Energy=-1.289964D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.102064 -0.014853 -0.000788 2 1 0 0.104918 -0.143280 1.067515 3 6 0 1.292889 0.118724 -0.669819 4 1 0 2.243193 0.148963 -0.189664 5 1 0 1.258226 0.165418 -1.730878 6 6 0 -1.088170 -0.043089 -0.679843 7 1 0 -1.117241 0.142129 -1.721067 8 1 0 -2.021701 -0.193351 -0.173689 9 1 0 -1.934872 -1.951911 -2.153150 10 6 0 -1.017067 -2.028326 -1.625237 11 1 0 -1.058472 -2.287652 -0.592497 12 6 0 0.208207 -1.874993 -2.211618 13 1 0 0.273175 -1.623111 -3.256437 14 6 0 1.349294 -1.934099 -1.458959 15 1 0 2.316680 -1.785509 -1.896214 16 1 0 1.310971 -2.222283 -0.437289 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075998 0.000000 3 C 1.372410 2.120907 0.000000 4 H 2.155676 2.497623 1.065148 0.000000 5 H 2.088640 3.042435 1.062651 1.829145 0.000000 6 C 1.370610 2.118196 2.386572 3.372705 2.579481 7 H 2.114405 3.057993 2.629524 3.692933 2.375601 8 H 2.138255 2.462844 3.366013 4.278639 3.648489 9 H 3.540334 4.219546 4.111720 5.071999 3.854513 10 C 2.818752 3.473206 3.295230 4.175015 3.162377 11 H 2.619653 2.950838 3.365341 4.123149 3.560976 12 C 2.891221 3.709745 2.743827 3.510821 2.344553 13 H 3.635248 4.573267 3.280915 4.052939 2.548822 14 C 2.713918 3.337451 2.200001 2.597944 2.119010 15 H 3.410628 4.046294 2.485618 2.580678 2.225708 16 H 2.554356 2.835710 2.352596 2.559914 2.716112 6 7 8 9 10 6 C 0.000000 7 H 1.057969 0.000000 8 H 1.072497 1.823451 0.000000 9 H 2.555609 2.289152 2.649215 0.000000 10 C 2.199998 2.174877 2.546254 1.061554 0.000000 11 H 2.246458 2.679731 2.342927 1.821109 1.065606 12 C 2.717130 2.462972 3.457392 2.145255 1.366985 13 H 3.314901 2.721523 4.100488 2.490145 2.118900 14 C 3.181850 3.234690 4.005712 3.356779 2.374066 15 H 4.013551 3.941862 4.931897 4.262558 3.353544 16 H 3.250168 3.624188 3.910594 3.681409 2.620801 11 12 13 14 15 11 H 0.000000 12 C 2.096739 0.000000 13 H 3.051471 1.076714 0.000000 14 C 2.583233 1.368236 2.117941 0.000000 15 H 3.652872 2.133811 2.460182 1.071964 0.000000 16 H 2.375420 2.117768 3.063270 1.062227 1.825015 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.414978 0.237592 0.268440 2 1 0 1.977017 0.321507 1.182137 3 6 0 1.267981 -0.990823 -0.325612 4 1 0 1.719034 -1.884174 0.039099 5 1 0 0.642833 -1.050832 -1.182826 6 6 0 0.809442 1.350219 -0.254970 7 1 0 0.304482 1.300550 -1.183327 8 1 0 0.878110 2.306895 0.224932 9 1 0 -1.694943 1.857993 -0.218041 10 6 0 -1.301303 0.990489 0.250342 11 1 0 -0.868599 1.101665 1.217774 12 6 0 -1.377147 -0.262329 -0.291271 13 1 0 -1.819845 -0.398725 -1.263242 14 6 0 -0.800383 -1.328250 0.343729 15 1 0 -0.823063 -2.312194 -0.081059 16 1 0 -0.396426 -1.224082 1.320609 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7304555 3.7880206 2.4090313 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.5357194707 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.576967004 A.U. after 14 cycles Convg = 0.6961D-08 -V/T = 2.0005 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002921347 0.029610995 0.008922668 2 1 0.000003663 -0.001427776 -0.000597095 3 6 -0.005246313 -0.032573679 -0.012912759 4 1 0.003576687 0.004315523 0.002974897 5 1 0.005866600 0.034853395 -0.000677163 6 6 -0.004597056 -0.021360771 -0.003485592 7 1 -0.005793450 0.027244828 -0.001265839 8 1 -0.000913886 0.006822760 0.000095166 9 1 -0.006035195 -0.004524830 -0.005667615 10 6 0.004808370 0.019690846 0.020536144 11 1 -0.004361337 -0.022745266 -0.002904354 12 6 0.000348265 -0.033348974 -0.012168532 13 1 0.000026079 0.000878185 0.001026723 14 6 0.010417787 0.019470264 0.006607117 15 1 0.001440948 -0.008801893 -0.000724678 16 1 0.003380184 -0.018103606 0.000240911 ------------------------------------------------------------------- Cartesian Forces: Max 0.034853395 RMS 0.013312060 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.019347848 RMS 0.007418144 Search for a local minimum. Step number 3 out of a maximum of 69 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 2 3 Eigenvalues --- 0.01392 0.02097 0.02201 0.02220 0.02240 Eigenvalues --- 0.02244 0.02246 0.02257 0.02348 0.02647 Eigenvalues --- 0.02903 0.03100 0.03828 0.07268 0.11944 Eigenvalues --- 0.14131 0.15368 0.15501 0.15942 0.15971 Eigenvalues --- 0.15990 0.15998 0.16000 0.17391 0.18543 Eigenvalues --- 0.23808 0.33295 0.34432 0.35665 0.36416 Eigenvalues --- 0.36522 0.36535 0.36639 0.36869 0.36943 Eigenvalues --- 0.36961 0.43460 0.45175 0.46955 0.50860 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.65048340D-02. Quartic linear search produced a step of 0.18242. Maximum step size ( 0.424) exceeded in Quadratic search. -- Step size scaled by 0.560 Iteration 1 RMS(Cart)= 0.06955833 RMS(Int)= 0.00308679 Iteration 2 RMS(Cart)= 0.00314305 RMS(Int)= 0.00155947 Iteration 3 RMS(Cart)= 0.00000870 RMS(Int)= 0.00155946 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00155946 Iteration 1 RMS(Cart)= 0.00012251 RMS(Int)= 0.00003127 Iteration 2 RMS(Cart)= 0.00003155 RMS(Int)= 0.00003429 Iteration 3 RMS(Cart)= 0.00000853 RMS(Int)= 0.00003631 Iteration 4 RMS(Cart)= 0.00000272 RMS(Int)= 0.00003712 Iteration 5 RMS(Cart)= 0.00000111 RMS(Int)= 0.00003746 Iteration 6 RMS(Cart)= 0.00000052 RMS(Int)= 0.00003760 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03334 -0.00042 0.00009 -0.00026 -0.00018 2.03316 R2 2.59348 0.00587 -0.00341 -0.00333 -0.00698 2.58650 R3 2.59008 0.00110 -0.00371 -0.00781 -0.01171 2.57837 R4 4.95043 -0.00103 0.02585 0.01716 0.04290 4.99332 R5 2.01284 0.00702 -0.00170 0.00476 0.00309 2.01592 R6 2.00812 0.00130 -0.00225 -0.00539 -0.00732 2.00080 R7 4.15740 0.00241 0.00000 0.00000 0.00000 4.15740 R8 4.44576 0.00590 0.02167 0.08175 0.10439 4.55015 R9 4.90940 -0.00430 0.01117 -0.00552 0.00558 4.91499 R10 4.43056 0.00623 0.03953 0.10559 0.14574 4.57630 R11 4.00435 0.01064 0.02326 0.11921 0.14138 4.14573 R12 1.99927 0.00469 -0.00327 -0.00308 -0.00631 1.99296 R13 2.02673 -0.00012 0.00004 -0.00003 0.00001 2.02674 R14 4.82940 -0.00695 0.02127 -0.00813 0.01331 4.84271 R15 4.15739 -0.00582 0.00000 0.00000 0.00000 4.15739 R16 4.24519 0.01755 0.00570 0.14969 0.15538 4.40057 R17 4.10992 0.00919 0.03455 0.12297 0.15736 4.26729 R18 4.65434 0.01402 -0.00007 0.11630 0.11687 4.77121 R19 2.00605 0.01132 -0.00227 0.00713 0.00477 2.01081 R20 2.01370 -0.00202 -0.00167 -0.00760 -0.00926 2.00444 R21 2.58323 0.00880 -0.00439 -0.00328 -0.00771 2.57552 R22 2.03469 -0.00079 0.00023 -0.00033 -0.00010 2.03460 R23 2.58559 0.01228 -0.00396 -0.00060 -0.00458 2.58101 R24 2.02572 0.00038 -0.00006 0.00027 0.00021 2.02593 R25 2.00732 0.00287 -0.00250 -0.00244 -0.00533 2.00199 A1 2.08669 0.00053 0.00331 0.00794 0.01088 2.09758 A2 2.08488 0.00003 0.00306 0.00613 0.00879 2.09367 A3 2.11062 -0.00080 -0.00652 -0.01665 -0.02450 2.08612 A4 2.16174 -0.00526 0.00464 -0.00108 -0.00042 2.16132 A5 2.05187 0.00815 -0.00662 0.00602 -0.00521 2.04666 A6 2.06913 -0.00225 0.00191 -0.00013 -0.00220 2.06693 A7 2.10349 -0.00474 -0.00130 -0.01412 -0.01737 2.08611 A8 2.12345 0.00287 0.00050 0.00632 0.00537 2.12882 A9 2.05452 0.00129 0.00055 0.00237 0.00145 2.05597 A10 2.05543 -0.00222 0.00053 -0.00676 -0.00868 2.04675 A11 2.15743 -0.00668 0.00408 -0.00797 -0.00623 2.15120 A12 2.06901 0.00819 -0.00480 0.00889 0.00176 2.07076 A13 2.09045 -0.00639 0.00348 -0.00344 -0.00023 2.09022 A14 2.10217 0.01273 -0.00713 0.00564 -0.00167 2.10050 A15 2.08700 -0.00635 0.00310 -0.00428 -0.00151 2.08549 A16 2.12029 -0.00023 0.00005 -0.00334 -0.00761 2.11267 A17 2.10682 0.00129 -0.00078 -0.00158 -0.00646 2.10036 A18 2.05160 -0.00259 0.00007 -0.00936 -0.01377 2.03783 D1 -0.05123 -0.00938 -0.00526 -0.07964 -0.08472 -0.13595 D2 3.05785 0.01360 -0.00871 0.09661 0.08809 -3.13725 D3 3.13839 -0.00364 0.00003 -0.01723 -0.01699 3.12140 D4 -0.03572 0.01935 -0.00341 0.15902 0.15582 0.12010 D5 3.07377 -0.00193 -0.00671 -0.02554 -0.03177 3.04199 D6 -0.00323 0.00880 -0.00028 0.07555 0.07513 0.07190 D7 -0.11581 -0.00765 -0.01199 -0.08783 -0.09929 -0.21510 D8 3.09038 0.00307 -0.00557 0.01325 0.00761 3.09799 D9 0.04541 0.00952 0.00472 0.07827 0.08255 0.12796 D10 3.09590 0.00902 -0.00506 0.05161 0.04637 -3.14091 D11 3.13060 -0.00573 -0.00125 -0.04690 -0.04818 3.08242 D12 -0.10210 -0.00623 -0.01102 -0.07357 -0.08435 -0.18646 D13 -3.10755 -0.00729 0.00362 -0.05103 -0.04704 3.12859 D14 0.13812 0.01067 0.01448 0.11495 0.12801 0.26614 D15 -0.05689 -0.00780 -0.00612 -0.07760 -0.08306 -0.13994 D16 -3.09440 0.01016 0.00473 0.08838 0.09200 -3.00239 Item Value Threshold Converged? Maximum Force 0.020300 0.000450 NO RMS Force 0.007458 0.000300 NO Maximum Displacement 0.163741 0.001800 NO RMS Displacement 0.071188 0.001200 NO Predicted change in Energy=-1.862453D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.066364 0.013551 0.012600 2 1 0 0.043329 -0.135570 1.077871 3 6 0 1.263902 0.091709 -0.645561 4 1 0 2.210014 0.132943 -0.154445 5 1 0 1.232722 0.243099 -1.692995 6 6 0 -1.094432 -0.010714 -0.704048 7 1 0 -1.075794 0.225383 -1.731744 8 1 0 -2.051818 -0.110894 -0.231140 9 1 0 -1.920821 -1.999417 -2.093051 10 6 0 -0.988916 -2.025996 -1.580115 11 1 0 -1.001485 -2.333383 -0.565004 12 6 0 0.213601 -1.892583 -2.207544 13 1 0 0.245542 -1.634903 -3.252428 14 6 0 1.374977 -1.936687 -1.490119 15 1 0 2.327402 -1.844829 -1.973643 16 1 0 1.377509 -2.308931 -0.498268 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075904 0.000000 3 C 1.368715 2.124069 0.000000 4 H 2.153461 2.507035 1.066781 0.000000 5 H 2.078975 3.039037 1.058778 1.826026 0.000000 6 C 1.364412 2.117859 2.361281 3.352919 2.541276 7 H 2.095741 3.045761 2.582990 3.645949 2.308908 8 H 2.135787 2.470579 3.347654 4.269490 3.612552 9 H 3.526289 4.169720 4.075598 5.036760 3.890213 10 C 2.794657 3.421130 3.230054 4.114207 3.177610 11 H 2.642353 2.936164 3.319569 4.070018 3.591978 12 C 2.929858 3.729617 2.735021 3.507654 2.421674 13 H 3.661955 4.586980 3.288465 4.072091 2.633106 14 C 2.788201 3.407621 2.200001 2.600900 2.193824 15 H 3.537094 4.177355 2.577793 2.689766 2.374139 16 H 2.715513 2.997957 2.407835 2.602696 2.821559 6 7 8 9 10 6 C 0.000000 7 H 1.054632 0.000000 8 H 1.072504 1.821405 0.000000 9 H 2.562653 2.407146 2.655257 0.000000 10 C 2.199998 2.258151 2.572374 1.064076 0.000000 11 H 2.328684 2.813199 2.480750 1.814288 1.060705 12 C 2.740964 2.524818 3.494669 2.140159 1.362906 13 H 3.305717 2.742093 4.090067 2.483980 2.115058 14 C 3.228818 3.277073 4.081846 3.351082 2.367290 15 H 4.084704 3.990744 5.021993 4.252712 3.344495 16 H 3.381515 3.736697 4.082034 3.676699 2.617329 11 12 13 14 15 11 H 0.000000 12 C 2.090138 0.000000 13 H 3.043879 1.076662 0.000000 14 C 2.580848 1.365810 2.114811 0.000000 15 H 3.647525 2.127240 2.452244 1.072076 0.000000 16 H 2.380056 2.109420 3.053041 1.059406 1.815053 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.459211 -0.027204 0.279375 2 1 0 1.997355 -0.040472 1.210930 3 6 0 1.034571 -1.198763 -0.286761 4 1 0 1.303546 -2.165352 0.075705 5 1 0 0.512878 -1.132275 -1.205688 6 6 0 1.079880 1.162034 -0.271482 7 1 0 0.633505 1.173382 -1.226924 8 1 0 1.357020 2.102924 0.162319 9 1 0 -1.280078 2.152716 -0.143662 10 6 0 -1.050070 1.203087 0.277715 11 1 0 -0.667906 1.190092 1.267097 12 6 0 -1.412731 0.022269 -0.298182 13 1 0 -1.853593 0.019886 -1.280443 14 6 0 -1.086734 -1.163854 0.295348 15 1 0 -1.376596 -2.098900 -0.141706 16 1 0 -0.770891 -1.187411 1.306302 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7574358 3.7311702 2.3948178 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.1183775829 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.593375730 A.U. after 15 cycles Convg = 0.2157D-08 -V/T = 2.0005 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001949468 0.016209989 0.011291353 2 1 0.000176101 -0.001008711 -0.000861061 3 6 0.005026657 -0.025063307 -0.011654399 4 1 0.002721798 0.003082307 0.002062920 5 1 0.006992972 0.027379366 -0.003017971 6 6 -0.011183603 -0.021752533 -0.003724653 7 1 -0.005994688 0.021603253 -0.005898788 8 1 -0.000730795 0.004637039 -0.000448996 9 1 -0.004719829 -0.002908628 -0.004371316 10 6 -0.004725468 0.017718668 0.014694748 11 1 -0.003844664 -0.017728520 0.002557147 12 6 -0.000734858 -0.023718205 -0.013563747 13 1 -0.000088852 0.000916763 0.000935751 14 6 0.011643350 0.015772572 0.007487783 15 1 0.001318070 -0.002035825 0.000218881 16 1 0.002194340 -0.013104228 0.004292349 ------------------------------------------------------------------- Cartesian Forces: Max 0.027379366 RMS 0.010717468 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.013106109 RMS 0.006383427 Search for a local minimum. Step number 4 out of a maximum of 69 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 3 4 Trust test= 8.81D-01 RLast= 4.77D-01 DXMaxT set to 6.00D-01 Maximum step size ( 0.600) exceeded in linear search. -- Step size scaled by 0.963 Quartic linear search produced a step of 1.28050. Iteration 1 RMS(Cart)= 0.09096920 RMS(Int)= 0.00630662 Iteration 2 RMS(Cart)= 0.00532595 RMS(Int)= 0.00445246 Iteration 3 RMS(Cart)= 0.00002798 RMS(Int)= 0.00445242 Iteration 4 RMS(Cart)= 0.00000026 RMS(Int)= 0.00445242 Iteration 1 RMS(Cart)= 0.00017462 RMS(Int)= 0.00003807 Iteration 2 RMS(Cart)= 0.00004506 RMS(Int)= 0.00004157 Iteration 3 RMS(Cart)= 0.00001213 RMS(Int)= 0.00004363 Iteration 4 RMS(Cart)= 0.00000359 RMS(Int)= 0.00004433 Iteration 5 RMS(Cart)= 0.00000124 RMS(Int)= 0.00004458 Iteration 6 RMS(Cart)= 0.00000050 RMS(Int)= 0.00004467 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03316 -0.00072 -0.00023 0.00000 -0.00023 2.03294 R2 2.58650 0.01307 -0.00894 0.00000 -0.00927 2.57722 R3 2.57837 0.01146 -0.01500 0.00000 -0.01527 2.56309 R4 4.99332 0.00576 0.05493 0.00000 0.05500 5.04832 R5 2.01592 0.00608 0.00395 0.00000 0.00491 2.02084 R6 2.00080 0.00558 -0.00937 0.00000 -0.00878 1.99202 R7 4.15740 -0.01298 0.00000 0.00000 0.00000 4.15740 R8 4.55015 0.00701 0.13367 0.00000 0.13505 4.68520 R9 4.91499 -0.00470 0.00715 0.00000 0.00541 4.92040 R10 4.57630 0.01125 0.18662 0.00000 0.18881 4.76511 R11 4.14573 0.00933 0.18103 0.00000 0.17901 4.32473 R12 1.99296 0.00798 -0.00808 0.00000 -0.00767 1.98529 R13 2.02674 0.00002 0.00002 0.00000 0.00002 2.02675 R14 4.84271 -0.00485 0.01704 0.00000 0.01664 4.85936 R15 4.15739 -0.01306 0.00000 0.00000 0.00000 4.15739 R16 4.40057 0.00874 0.19897 0.00000 0.19911 4.59968 R17 4.26729 0.00884 0.20151 0.00000 0.20036 4.46765 R18 4.77121 0.00918 0.14966 0.00000 0.15018 4.92139 R19 2.01081 0.00871 0.00610 0.00000 0.00632 2.01713 R20 2.00444 0.00430 -0.01186 0.00000 -0.01193 1.99252 R21 2.57552 0.01311 -0.00987 0.00000 -0.00972 2.56580 R22 2.03460 -0.00069 -0.00013 0.00000 -0.00013 2.03447 R23 2.58101 0.01307 -0.00587 0.00000 -0.00657 2.57444 R24 2.02593 0.00090 0.00027 0.00000 0.00027 2.02620 R25 2.00199 0.00577 -0.00683 0.00000 -0.00747 1.99452 A1 2.09758 -0.00358 0.01394 0.00000 0.01213 2.10971 A2 2.09367 -0.00349 0.01125 0.00000 0.00969 2.10336 A3 2.08612 0.00700 -0.03138 0.00000 -0.03406 2.05205 A4 2.16132 -0.00476 -0.00053 0.00000 -0.01264 2.14869 A5 2.04666 0.00460 -0.00667 0.00000 -0.01959 2.02707 A6 2.06693 -0.00127 -0.00282 0.00000 -0.01441 2.05252 A7 2.08611 -0.00017 -0.02225 0.00000 -0.02735 2.05877 A8 2.12882 0.00052 0.00688 0.00000 0.00239 2.13121 A9 2.05597 -0.00132 0.00186 0.00000 -0.00285 2.05312 A10 2.04675 -0.00013 -0.01112 0.00000 -0.01809 2.02866 A11 2.15120 -0.00446 -0.00797 0.00000 -0.01473 2.13647 A12 2.07076 0.00325 0.00225 0.00000 -0.00434 2.06643 A13 2.09022 -0.00443 -0.00029 0.00000 -0.00082 2.08940 A14 2.10050 0.00844 -0.00213 0.00000 -0.00258 2.09792 A15 2.08549 -0.00398 -0.00193 0.00000 -0.00251 2.08299 A16 2.11267 0.00025 -0.00975 0.00000 -0.02132 2.09135 A17 2.10036 0.00035 -0.00827 0.00000 -0.01949 2.08087 A18 2.03783 -0.00180 -0.01763 0.00000 -0.03066 2.00717 D1 -0.13595 -0.00596 -0.10848 0.00000 -0.10763 -0.24358 D2 -3.13725 0.00615 0.11280 0.00000 0.11108 -3.02616 D3 3.12140 -0.00507 -0.02175 0.00000 -0.02135 3.10005 D4 0.12010 0.00704 0.19953 0.00000 0.19736 0.31746 D5 3.04199 -0.00251 -0.04068 0.00000 -0.04091 3.00108 D6 0.07190 0.00433 0.09620 0.00000 0.09526 0.16716 D7 -0.21510 -0.00340 -0.12714 0.00000 -0.12668 -0.34177 D8 3.09799 0.00344 0.00975 0.00000 0.00949 3.10748 D9 0.12796 0.00611 0.10570 0.00000 0.10461 0.23257 D10 -3.14091 0.00605 0.05938 0.00000 0.05904 -3.08187 D11 3.08242 -0.00247 -0.06169 0.00000 -0.06090 3.02151 D12 -0.18646 -0.00253 -0.10802 0.00000 -0.10648 -0.29293 D13 3.12859 -0.00152 -0.06024 0.00000 -0.05806 3.07053 D14 0.26614 0.00384 0.16392 0.00000 0.15986 0.42600 D15 -0.13994 -0.00161 -0.10635 0.00000 -0.10334 -0.24328 D16 -3.00239 0.00374 0.11781 0.00000 0.11458 -2.88782 Item Value Threshold Converged? Maximum Force 0.014619 0.000450 NO RMS Force 0.005825 0.000300 NO Maximum Displacement 0.198375 0.001800 NO RMS Displacement 0.093390 0.001200 NO Predicted change in Energy=-8.674861D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.019169 0.049731 0.024996 2 1 0 -0.039411 -0.124048 1.085035 3 6 0 1.221824 0.054313 -0.618099 4 1 0 2.158518 0.106663 -0.104832 5 1 0 1.204630 0.337986 -1.633199 6 6 0 -1.101292 0.029903 -0.739075 7 1 0 -1.018658 0.330319 -1.742381 8 1 0 -2.083488 -0.005919 -0.309786 9 1 0 -1.895302 -2.060277 -2.009155 10 6 0 -0.948617 -2.022099 -1.517514 11 1 0 -0.921608 -2.388410 -0.529164 12 6 0 0.221145 -1.914078 -2.198327 13 1 0 0.208783 -1.649395 -3.241805 14 6 0 1.407958 -1.939172 -1.529897 15 1 0 2.329257 -1.919321 -2.078050 16 1 0 1.459187 -2.413419 -0.588382 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075785 0.000000 3 C 1.363808 2.126780 0.000000 4 H 2.144040 2.509961 1.069382 0.000000 5 H 2.058645 3.024882 1.054132 1.816403 0.000000 6 C 1.356330 2.116286 2.326392 3.321824 2.492317 7 H 2.068680 3.026492 2.521894 3.581345 2.225980 8 H 2.129869 2.477444 3.320207 4.248446 3.561097 9 H 3.500730 4.094793 4.015346 4.975493 3.937332 10 C 2.758338 3.347015 3.135482 4.022634 3.196851 11 H 2.671457 2.917403 3.251016 3.986555 3.629464 12 C 2.973299 3.748674 2.715335 3.495644 2.521587 13 H 3.687136 4.594543 3.288268 4.089719 2.743903 14 C 2.881348 3.496774 2.200001 2.603765 2.288550 15 H 3.692759 4.340357 2.693157 2.833257 2.560881 16 H 2.918389 3.207389 2.479299 2.659642 2.954094 6 7 8 9 10 6 C 0.000000 7 H 1.050571 0.000000 8 H 1.072512 1.816383 0.000000 9 H 2.571461 2.560200 2.672762 0.000000 10 C 2.199998 2.364179 2.609889 1.067419 0.000000 11 H 2.434047 2.978724 2.659766 1.801700 1.054394 12 C 2.767186 2.604288 3.538219 2.129908 1.357762 13 H 3.286334 2.770226 4.068446 2.472938 2.109896 14 C 3.286182 3.329295 4.173288 3.340042 2.358066 15 H 4.166652 4.047479 5.124469 4.227472 3.327044 16 H 3.542398 3.872922 4.292344 3.660042 2.610352 11 12 13 14 15 11 H 0.000000 12 C 2.077734 0.000000 13 H 3.030239 1.076595 0.000000 14 C 2.574909 1.362333 2.110123 0.000000 15 H 3.631420 2.111547 2.433844 1.072221 0.000000 16 H 2.381663 2.091414 3.031155 1.055455 1.794509 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.468359 0.249157 0.291907 2 1 0 -1.964233 0.322108 1.243799 3 6 0 -0.805261 1.317821 -0.235569 4 1 0 -0.916491 2.314964 0.134446 5 1 0 -0.439264 1.199050 -1.216963 6 6 0 -1.281221 -0.958550 -0.296356 7 1 0 -0.910790 -0.975522 -1.279307 8 1 0 -1.742079 -1.852098 0.077093 9 1 0 0.886721 -2.318733 -0.046683 10 6 0 0.801500 -1.317896 0.314488 11 1 0 0.517595 -1.209335 1.324122 12 6 0 1.398238 -0.267363 -0.305030 13 1 0 1.796656 -0.389392 -1.297718 14 6 0 1.317741 0.981532 0.233238 15 1 0 1.845307 1.794761 -0.225008 16 1 0 1.150752 1.085990 1.270151 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8524409 3.6372161 2.3837115 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.8797680349 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.601560026 A.U. after 14 cycles Convg = 0.6606D-08 -V/T = 2.0002 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.006130508 -0.000716620 0.016880874 2 1 0.000315443 -0.000540363 -0.001049353 3 6 0.022430541 -0.012649879 -0.007710170 4 1 0.001937592 0.001318078 0.000786095 5 1 0.008670810 0.018554477 -0.007935948 6 6 -0.020798006 -0.019967741 -0.002759734 7 1 -0.006264104 0.014429734 -0.012535290 8 1 -0.000929596 0.001752579 -0.001056892 9 1 -0.003436559 -0.000733018 -0.003036443 10 6 -0.018110295 0.013279638 0.004884964 11 1 -0.003024136 -0.011517109 0.010703288 12 6 -0.003575428 -0.011824982 -0.017270055 13 1 -0.000354079 0.000937967 0.000746704 14 6 0.012496485 0.009252037 0.006833589 15 1 0.002920792 0.006330139 0.001309180 16 1 0.001590032 -0.007904936 0.011209190 ------------------------------------------------------------------- Cartesian Forces: Max 0.022430541 RMS 0.009759820 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.030402638 RMS 0.009825090 Search for a local minimum. Step number 5 out of a maximum of 69 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 4 5 Eigenvalues --- 0.01740 0.02185 0.02245 0.02253 0.02282 Eigenvalues --- 0.02292 0.02390 0.02434 0.02697 0.02754 Eigenvalues --- 0.02977 0.03261 0.03944 0.10349 0.12854 Eigenvalues --- 0.14840 0.15174 0.15270 0.15734 0.15856 Eigenvalues --- 0.15959 0.15999 0.16050 0.17591 0.19891 Eigenvalues --- 0.24083 0.33569 0.34020 0.34883 0.35630 Eigenvalues --- 0.36369 0.36535 0.36538 0.36935 0.36943 Eigenvalues --- 0.37505 0.44722 0.45887 0.47103 0.49783 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.02514443D-02. Quartic linear search produced a step of 0.03652. Iteration 1 RMS(Cart)= 0.08873547 RMS(Int)= 0.00517074 Iteration 2 RMS(Cart)= 0.00661687 RMS(Int)= 0.00114929 Iteration 3 RMS(Cart)= 0.00002641 RMS(Int)= 0.00114912 Iteration 4 RMS(Cart)= 0.00000015 RMS(Int)= 0.00114912 Iteration 1 RMS(Cart)= 0.00090591 RMS(Int)= 0.00022676 Iteration 2 RMS(Cart)= 0.00026642 RMS(Int)= 0.00024938 Iteration 3 RMS(Cart)= 0.00008287 RMS(Int)= 0.00026534 Iteration 4 RMS(Cart)= 0.00002836 RMS(Int)= 0.00027193 Iteration 5 RMS(Cart)= 0.00001094 RMS(Int)= 0.00027465 Iteration 6 RMS(Cart)= 0.00000468 RMS(Int)= 0.00027582 Iteration 7 RMS(Cart)= 0.00000213 RMS(Int)= 0.00027635 Iteration 8 RMS(Cart)= 0.00000101 RMS(Int)= 0.00027659 Iteration 9 RMS(Cart)= 0.00000048 RMS(Int)= 0.00027671 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03294 -0.00096 -0.00001 -0.00273 -0.00274 2.03020 R2 2.57722 0.02437 -0.00034 0.04725 0.04735 2.62458 R3 2.56309 0.02641 -0.00056 0.05051 0.04937 2.61246 R4 5.04832 0.01537 0.00201 0.17570 0.17981 5.22814 R5 2.02084 0.00409 0.00018 0.00821 0.01066 2.03150 R6 1.99202 0.01013 -0.00032 0.01991 0.01965 2.01167 R7 4.15740 -0.03040 0.00000 0.00000 0.00000 4.15740 R8 4.68520 0.00772 0.00493 0.17494 0.17823 4.86343 R9 4.92040 -0.00352 0.00020 0.03265 0.02882 4.94922 R10 4.76511 0.01909 0.00690 0.21951 0.22848 4.99359 R11 4.32473 0.00645 0.00654 0.21801 0.22369 4.54843 R12 1.98529 0.01276 -0.00028 0.03171 0.03207 2.01737 R13 2.02675 0.00037 0.00000 0.00066 0.00066 2.02741 R14 4.85936 -0.00213 0.00061 0.02691 0.02600 4.88535 R15 4.15739 -0.02077 0.00000 0.00000 0.00000 4.15739 R16 4.59968 -0.00298 0.00727 0.11726 0.12453 4.72422 R17 4.46765 0.00707 0.00732 0.16639 0.17230 4.63995 R18 4.92139 0.00505 0.00549 0.17546 0.18084 5.10223 R19 2.01713 0.00560 0.00023 0.01761 0.01866 2.03579 R20 1.99252 0.01349 -0.00044 0.02497 0.02409 2.01660 R21 2.56580 0.01945 -0.00036 0.04060 0.03987 2.60567 R22 2.03447 -0.00049 0.00000 -0.00204 -0.00205 2.03242 R23 2.57444 0.01736 -0.00024 0.04462 0.04315 2.61758 R24 2.02620 0.00196 0.00001 0.00475 0.00476 2.03097 R25 1.99452 0.01006 -0.00027 0.02426 0.02486 2.01938 A1 2.10971 -0.00936 0.00044 -0.03285 -0.03282 2.07689 A2 2.10336 -0.00782 0.00035 -0.03033 -0.02985 2.07351 A3 2.05205 0.01841 -0.00124 0.06628 0.06533 2.11738 A4 2.14869 -0.00303 -0.00046 -0.02264 -0.02454 2.12415 A5 2.02707 0.00518 -0.00072 0.05022 0.04869 2.07575 A6 2.05252 -0.00093 -0.00053 -0.03054 -0.03027 2.02225 A7 2.05877 0.00540 -0.00100 0.01049 0.00812 2.06689 A8 2.13121 -0.00123 0.00009 -0.00654 -0.00750 2.12371 A9 2.05312 -0.00416 -0.00010 -0.02488 -0.02611 2.02701 A10 2.02866 0.00240 -0.00066 -0.00832 -0.00860 2.02005 A11 2.13647 -0.00092 -0.00054 -0.01892 -0.01972 2.11676 A12 2.06643 -0.00120 -0.00016 0.01932 0.01833 2.08475 A13 2.08940 -0.00277 -0.00003 -0.02415 -0.02405 2.06534 A14 2.09792 0.00438 -0.00009 0.03956 0.03827 2.13619 A15 2.08299 -0.00136 -0.00009 -0.02110 -0.02060 2.06238 A16 2.09135 0.00388 -0.00078 0.02201 0.02022 2.11158 A17 2.08087 0.00192 -0.00071 0.01698 0.01472 2.09560 A18 2.00717 -0.00115 -0.00112 -0.00552 -0.00774 1.99943 D1 -0.24358 -0.00015 -0.00393 -0.00101 -0.00714 -0.25072 D2 -3.02616 -0.00394 0.00406 0.01351 0.01730 -3.00887 D3 3.10005 -0.00611 -0.00078 -0.01496 -0.01925 3.08080 D4 0.31746 -0.00991 0.00721 -0.00045 0.00519 0.32265 D5 3.00108 -0.00252 -0.00149 -0.02668 -0.02984 2.97125 D6 0.16716 -0.00189 0.00348 0.05571 0.05837 0.22552 D7 -0.34177 0.00322 -0.00463 -0.01314 -0.01814 -0.35991 D8 3.10748 0.00385 0.00035 0.06925 0.07007 -3.10564 D9 0.23257 0.00161 0.00382 0.03545 0.04000 0.27257 D10 -3.08187 0.00314 0.00216 -0.00454 -0.00081 -3.08269 D11 3.02151 0.00303 -0.00222 0.00801 0.00705 3.02856 D12 -0.29293 0.00457 -0.00389 -0.03198 -0.03377 -0.32670 D13 3.07053 0.00514 -0.00212 0.07738 0.07508 -3.13757 D14 0.42600 -0.00492 0.00584 0.00421 0.01069 0.43669 D15 -0.24328 0.00653 -0.00377 0.03720 0.03398 -0.20931 D16 -2.88782 -0.00353 0.00418 -0.03597 -0.03041 -2.91823 Item Value Threshold Converged? Maximum Force 0.025194 0.000450 NO RMS Force 0.008256 0.000300 NO Maximum Displacement 0.226077 0.001800 NO RMS Displacement 0.093814 0.001200 NO Predicted change in Energy=-1.309771D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.050972 0.016370 -0.039533 2 1 0 0.023920 -0.212842 1.009717 3 6 0 1.280438 0.087789 -0.681607 4 1 0 2.202323 0.147244 -0.131815 5 1 0 1.316642 0.433449 -1.687807 6 6 0 -1.133113 0.011852 -0.753052 7 1 0 -1.126589 0.391428 -1.750814 8 1 0 -2.086749 -0.010330 -0.262016 9 1 0 -1.929785 -2.068490 -2.064861 10 6 0 -1.005555 -2.049259 -1.511697 11 1 0 -1.041243 -2.476840 -0.534616 12 6 0 0.209148 -1.920554 -2.151373 13 1 0 0.214845 -1.586676 -3.173734 14 6 0 1.414574 -1.961620 -1.470238 15 1 0 2.348459 -1.855169 -1.991386 16 1 0 1.483809 -2.473574 -0.534802 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074335 0.000000 3 C 1.388866 2.128331 0.000000 4 H 2.157303 2.485598 1.075025 0.000000 5 H 2.119595 3.060303 1.064533 1.813134 0.000000 6 C 1.382456 2.120510 2.415802 3.395497 2.655713 7 H 2.110877 3.051122 2.651260 3.709777 2.444405 8 H 2.149432 2.472496 3.394648 4.293940 3.716569 9 H 3.517384 4.088205 4.107124 5.071535 4.115964 10 C 2.747787 3.284779 3.237558 4.125431 3.404034 11 H 2.766611 2.940275 3.462532 4.191513 3.919088 12 C 2.869941 3.597649 2.709487 3.511005 2.642493 13 H 3.524177 4.407395 3.185909 4.026142 2.739131 14 C 2.796206 3.338011 2.200001 2.619014 2.406923 15 H 3.548356 4.136102 2.575126 2.736607 2.528750 16 H 2.915156 3.102857 2.573614 2.747244 3.131796 6 7 8 9 10 6 C 0.000000 7 H 1.067544 0.000000 8 H 1.072861 1.816546 0.000000 9 H 2.585218 2.606712 2.740604 0.000000 10 C 2.199998 2.455357 2.624483 1.077294 0.000000 11 H 2.499948 3.116630 2.692780 1.816014 1.067140 12 C 2.736998 2.699982 3.534087 2.145788 1.378859 13 H 3.198747 2.781554 4.032407 2.461947 2.113226 14 C 3.301462 3.474632 4.186477 3.398490 2.422069 15 H 4.140118 4.145001 5.105411 4.284189 3.393697 16 H 3.615695 4.062154 4.346362 3.762685 2.707637 11 12 13 14 15 11 H 0.000000 12 C 2.118215 0.000000 13 H 3.055338 1.075513 0.000000 14 C 2.678036 1.385165 2.117032 0.000000 15 H 3.741488 2.146281 2.454046 1.074741 0.000000 16 H 2.525054 2.131641 3.059545 1.068612 1.803242 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.403676 0.193027 0.323120 2 1 0 -1.803105 0.246752 1.318994 3 6 0 -0.865959 1.338501 -0.249328 4 1 0 -1.037411 2.313478 0.169841 5 1 0 -0.582863 1.317293 -1.275309 6 6 0 -1.237599 -1.048511 -0.261848 7 1 0 -0.992455 -1.092425 -1.299936 8 1 0 -1.677725 -1.932434 0.157675 9 1 0 1.016610 -2.310925 -0.171279 10 6 0 0.876340 -1.339743 0.273347 11 1 0 0.675802 -1.334461 1.321462 12 6 0 1.363434 -0.199262 -0.329393 13 1 0 1.659030 -0.254086 -1.362033 14 6 0 1.256359 1.052254 0.254493 15 1 0 1.640990 1.927006 -0.237377 16 1 0 1.167733 1.142204 1.315618 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5445401 3.7466167 2.3692469 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.6216116063 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.611340259 A.U. after 14 cycles Convg = 0.3097D-08 -V/T = 2.0020 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003244843 0.013276112 -0.000078392 2 1 0.000583564 0.000061567 0.000642477 3 6 -0.006127147 -0.020188618 0.002535441 4 1 -0.001985783 -0.000735677 0.000443336 5 1 0.001854640 0.009852700 -0.002283793 6 6 0.009544507 -0.015447829 -0.001844257 7 1 -0.003450534 0.005594976 -0.001493001 8 1 0.000360801 -0.000981241 0.000832759 9 1 0.003128043 0.000436629 0.000652770 10 6 0.000385956 0.015106193 -0.000115060 11 1 -0.001180013 -0.005333775 0.002188377 12 6 0.002662147 -0.017075371 -0.004011351 13 1 -0.000104006 -0.000354117 -0.000489132 14 6 -0.006217658 0.016607774 0.001100321 15 1 -0.001684834 -0.000431119 -0.001782090 16 1 -0.001014526 -0.000388204 0.003701595 ------------------------------------------------------------------- Cartesian Forces: Max 0.020188618 RMS 0.006543370 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.009208442 RMS 0.003297585 Search for a local minimum. Step number 6 out of a maximum of 69 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 5 6 Trust test= 7.47D-01 RLast= 5.41D-01 DXMaxT set to 6.00D-01 Eigenvalues --- 0.01696 0.02194 0.02249 0.02277 0.02286 Eigenvalues --- 0.02347 0.02409 0.02481 0.02737 0.02853 Eigenvalues --- 0.02973 0.03662 0.03988 0.10877 0.13651 Eigenvalues --- 0.15013 0.15149 0.15352 0.15740 0.15834 Eigenvalues --- 0.15937 0.15999 0.16204 0.17537 0.21338 Eigenvalues --- 0.23966 0.33286 0.33649 0.34255 0.35167 Eigenvalues --- 0.35498 0.36317 0.36538 0.36543 0.36943 Eigenvalues --- 0.36963 0.44485 0.45893 0.47079 0.54290 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-6.19212307D-03. Quartic linear search produced a step of -0.01294. Iteration 1 RMS(Cart)= 0.05479156 RMS(Int)= 0.00289218 Iteration 2 RMS(Cart)= 0.00434055 RMS(Int)= 0.00044855 Iteration 3 RMS(Cart)= 0.00001096 RMS(Int)= 0.00044844 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00044844 Iteration 1 RMS(Cart)= 0.00012445 RMS(Int)= 0.00003105 Iteration 2 RMS(Cart)= 0.00003351 RMS(Int)= 0.00003404 Iteration 3 RMS(Cart)= 0.00000909 RMS(Int)= 0.00003590 Iteration 4 RMS(Cart)= 0.00000258 RMS(Int)= 0.00003656 Iteration 5 RMS(Cart)= 0.00000084 RMS(Int)= 0.00003678 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03020 0.00060 0.00004 0.00055 0.00059 2.03078 R2 2.62458 -0.00921 -0.00061 -0.00236 -0.00312 2.62145 R3 2.61246 -0.00423 -0.00064 0.00746 0.00674 2.61920 R4 5.22814 0.00251 -0.00233 0.15373 0.15126 5.37939 R5 2.03150 -0.00104 -0.00014 -0.00131 -0.00160 2.02990 R6 2.01167 0.00416 -0.00025 0.01810 0.01783 2.02950 R7 4.15740 -0.00540 0.00000 0.00000 0.00000 4.15740 R8 4.86343 -0.00479 -0.00231 -0.06466 -0.06696 4.79646 R9 4.94922 -0.00084 -0.00037 0.01181 0.01170 4.96092 R10 4.99359 0.00560 -0.00296 0.22303 0.22025 5.21384 R11 4.54843 0.00120 -0.00289 0.06573 0.06282 4.61124 R12 2.01737 0.00331 -0.00041 0.02002 0.01978 2.03715 R13 2.02741 0.00008 -0.00001 0.00053 0.00053 2.02794 R14 4.88535 0.00119 -0.00034 0.03955 0.03942 4.92478 R15 4.15739 -0.00462 0.00000 0.00000 0.00000 4.15739 R16 4.72422 -0.00380 -0.00161 -0.03825 -0.03923 4.68498 R17 4.63995 -0.00026 -0.00223 0.02031 0.01749 4.65745 R18 5.10223 0.00102 -0.00234 0.18443 0.18256 5.28478 R19 2.03579 -0.00367 -0.00024 -0.00380 -0.00415 2.03164 R20 2.01660 0.00547 -0.00031 0.02171 0.02114 2.03774 R21 2.60567 -0.00291 -0.00052 0.00682 0.00624 2.61190 R22 2.03242 0.00035 0.00003 0.00027 0.00030 2.03272 R23 2.61758 -0.00719 -0.00056 0.00209 0.00161 2.61919 R24 2.03097 -0.00064 -0.00006 0.00028 0.00022 2.03119 R25 2.01938 0.00591 -0.00032 0.02265 0.02232 2.04170 A1 2.07689 0.00047 0.00042 -0.01230 -0.01286 2.06404 A2 2.07351 0.00199 0.00039 -0.00254 -0.00320 2.07031 A3 2.11738 -0.00305 -0.00085 0.00013 -0.00226 2.11512 A4 2.12415 -0.00199 0.00032 -0.01952 -0.01948 2.10466 A5 2.07575 -0.00040 -0.00063 0.00823 0.00707 2.08282 A6 2.02225 0.00143 0.00039 -0.00723 -0.00731 2.01495 A7 2.06689 0.00309 -0.00011 0.00906 0.00796 2.07485 A8 2.12371 -0.00289 0.00010 -0.01805 -0.01849 2.10522 A9 2.02701 -0.00112 0.00034 -0.01527 -0.01552 2.01149 A10 2.02005 0.00068 0.00011 -0.00234 -0.00277 2.01728 A11 2.11676 -0.00109 0.00026 -0.01413 -0.01427 2.10249 A12 2.08475 -0.00082 -0.00024 -0.00142 -0.00184 2.08292 A13 2.06534 0.00249 0.00031 -0.00166 -0.00234 2.06300 A14 2.13619 -0.00542 -0.00050 -0.01178 -0.01308 2.12311 A15 2.06238 0.00228 0.00027 -0.00113 -0.00183 2.06055 A16 2.11158 -0.00261 -0.00026 -0.01133 -0.01178 2.09980 A17 2.09560 -0.00115 -0.00019 -0.00528 -0.00566 2.08993 A18 1.99943 0.00232 0.00010 0.00392 0.00380 2.00323 D1 -0.25072 -0.00193 0.00009 -0.02417 -0.02366 -0.27438 D2 -3.00887 0.00063 -0.00022 0.03306 0.03277 -2.97610 D3 3.08080 0.00142 0.00025 0.06593 0.06628 -3.13610 D4 0.32265 0.00398 -0.00007 0.12315 0.12271 0.44536 D5 2.97125 -0.00214 0.00039 -0.03827 -0.03775 2.93349 D6 0.22552 0.00073 -0.00076 0.03498 0.03420 0.25972 D7 -0.35991 -0.00565 0.00023 -0.12923 -0.12904 -0.48895 D8 -3.10564 -0.00277 -0.00091 -0.05598 -0.05708 3.12047 D9 0.27257 0.00066 -0.00052 0.00274 0.00186 0.27443 D10 -3.08269 -0.00264 0.00001 -0.07705 -0.07716 3.12334 D11 3.02856 -0.00288 -0.00009 -0.05140 -0.05116 2.97740 D12 -0.32670 -0.00618 0.00044 -0.13119 -0.13018 -0.45688 D13 -3.13757 0.00072 -0.00097 0.04426 0.04321 -3.09436 D14 0.43669 0.00403 -0.00014 0.07736 0.07707 0.51376 D15 -0.20931 -0.00255 -0.00044 -0.03546 -0.03575 -0.24506 D16 -2.91823 0.00076 0.00039 -0.00236 -0.00190 -2.92013 Item Value Threshold Converged? Maximum Force 0.009486 0.000450 NO RMS Force 0.003165 0.000300 NO Maximum Displacement 0.193789 0.001800 NO RMS Displacement 0.055128 0.001200 NO Predicted change in Energy=-3.728860D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.070062 0.062005 -0.021306 2 1 0 0.062553 -0.174104 1.027053 3 6 0 1.291860 0.100854 -0.677097 4 1 0 2.209438 0.150997 -0.120865 5 1 0 1.338818 0.481907 -1.680093 6 6 0 -1.121057 -0.009266 -0.726441 7 1 0 -1.164020 0.408082 -1.719459 8 1 0 -2.060194 -0.058342 -0.209488 9 1 0 -1.928006 -2.055992 -2.123366 10 6 0 -1.018171 -2.046419 -1.550706 11 1 0 -1.082646 -2.483011 -0.566826 12 6 0 0.208333 -1.983771 -2.184843 13 1 0 0.231369 -1.689225 -3.219146 14 6 0 1.395442 -1.948562 -1.470300 15 1 0 2.335153 -1.856176 -1.983843 16 1 0 1.453163 -2.426198 -0.502908 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074645 0.000000 3 C 1.387213 2.119181 0.000000 4 H 2.143539 2.456119 1.074178 0.000000 5 H 2.130172 3.063959 1.073967 1.816225 0.000000 6 C 1.386023 2.121991 2.415932 3.388894 2.683596 7 H 2.127546 3.063781 2.685563 3.741900 2.504236 8 H 2.141935 2.459368 3.388254 4.275679 3.742703 9 H 3.591217 4.174801 4.136570 5.098946 4.160476 10 C 2.822900 3.364279 3.272646 4.158190 3.458984 11 H 2.846653 3.030344 3.510954 4.239658 3.986677 12 C 2.980807 3.689502 2.791592 3.580735 2.759046 13 H 3.649521 4.511574 3.284971 4.110781 2.882523 14 C 2.810444 3.340968 2.200001 2.625207 2.440164 15 H 3.558315 4.130324 2.574104 2.741393 2.559605 16 H 2.887224 3.057206 2.538179 2.712903 3.139413 6 7 8 9 10 6 C 0.000000 7 H 1.078012 0.000000 8 H 1.073139 1.816781 0.000000 9 H 2.606079 2.611221 2.769658 0.000000 10 C 2.199997 2.464614 2.614790 1.075096 0.000000 11 H 2.479186 3.113455 2.638619 1.822030 1.078327 12 C 2.791573 2.796586 3.571487 2.138443 1.382160 13 H 3.296193 2.931700 4.119354 2.449112 2.114859 14 C 3.262968 3.488079 4.135698 3.388708 2.416934 15 H 4.115522 4.176239 5.069479 4.270119 3.386530 16 H 3.538097 4.045094 4.246942 3.767657 2.711015 11 12 13 14 15 11 H 0.000000 12 C 2.129283 0.000000 13 H 3.064560 1.075671 0.000000 14 C 2.691249 1.386016 2.116786 0.000000 15 H 3.752628 2.140105 2.445354 1.074858 0.000000 16 H 2.537251 2.138750 3.068201 1.080423 1.815489 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.470279 0.015175 0.293422 2 1 0 1.880111 0.010509 1.286839 3 6 0 1.080442 -1.194758 -0.261963 4 1 0 1.407604 -2.123706 0.166847 5 1 0 0.813733 -1.234934 -1.301510 6 6 0 1.050258 1.220932 -0.245828 7 1 0 0.822241 1.269285 -1.298340 8 1 0 1.341601 2.151313 0.202655 9 1 0 -1.396350 2.118006 -0.213904 10 6 0 -1.092629 1.197767 0.251655 11 1 0 -0.881669 1.257558 1.307453 12 6 0 -1.450736 -0.018023 -0.299688 13 1 0 -1.805284 -0.030980 -1.315167 14 6 0 -1.054642 -1.218813 0.267986 15 1 0 -1.308640 -2.151198 -0.202613 16 1 0 -0.891179 -1.279534 1.334244 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5685450 3.6313946 2.3152816 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.2792681848 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.614092989 A.U. after 14 cycles Convg = 0.3577D-08 -V/T = 2.0025 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000553842 -0.004215836 -0.006709830 2 1 -0.000259898 0.000554805 0.000872562 3 6 -0.004450005 -0.011928977 -0.006306243 4 1 -0.000229390 -0.000987085 -0.000125077 5 1 0.000718306 0.004109205 0.003083641 6 6 0.005100460 -0.005748674 -0.009485734 7 1 -0.001337437 0.000736544 0.004845151 8 1 -0.000323281 -0.000673888 0.000469897 9 1 0.000735472 0.000375861 0.000818258 10 6 0.001532512 0.008023689 0.010522243 11 1 -0.000699824 -0.001042070 -0.005133301 12 6 0.001705451 0.002087892 0.004349774 13 1 -0.000049975 -0.000712275 -0.000510539 14 6 -0.001500918 0.007648201 0.008532697 15 1 -0.000761863 -0.001247932 -0.000554379 16 1 -0.000733450 0.003020539 -0.004669121 ------------------------------------------------------------------- Cartesian Forces: Max 0.011928977 RMS 0.004259390 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.011060697 RMS 0.003212195 Search for a local minimum. Step number 7 out of a maximum of 69 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 6 7 Trust test= 7.38D-01 RLast= 4.46D-01 DXMaxT set to 6.00D-01 Eigenvalues --- 0.01405 0.02211 0.02263 0.02313 0.02318 Eigenvalues --- 0.02404 0.02482 0.02546 0.02764 0.02945 Eigenvalues --- 0.03078 0.03898 0.05442 0.10670 0.13644 Eigenvalues --- 0.14981 0.15043 0.15163 0.15544 0.15704 Eigenvalues --- 0.15918 0.15999 0.16158 0.17513 0.21055 Eigenvalues --- 0.25111 0.33382 0.33947 0.34171 0.35278 Eigenvalues --- 0.36216 0.36529 0.36538 0.36935 0.36960 Eigenvalues --- 0.40170 0.44302 0.46121 0.47034 0.50640 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.12019742D-03. Quartic linear search produced a step of -0.08734. Iteration 1 RMS(Cart)= 0.03433864 RMS(Int)= 0.00079531 Iteration 2 RMS(Cart)= 0.00092895 RMS(Int)= 0.00019631 Iteration 3 RMS(Cart)= 0.00000053 RMS(Int)= 0.00019631 Iteration 1 RMS(Cart)= 0.00014070 RMS(Int)= 0.00003440 Iteration 2 RMS(Cart)= 0.00003914 RMS(Int)= 0.00003771 Iteration 3 RMS(Cart)= 0.00001086 RMS(Int)= 0.00003972 Iteration 4 RMS(Cart)= 0.00000302 RMS(Int)= 0.00004037 Iteration 5 RMS(Cart)= 0.00000085 RMS(Int)= 0.00004056 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03078 0.00073 -0.00005 0.00213 0.00208 2.03287 R2 2.62145 -0.00478 0.00027 -0.01444 -0.01413 2.60733 R3 2.61920 -0.00422 -0.00059 -0.00953 -0.01001 2.60919 R4 5.37939 -0.00045 -0.01321 0.02896 0.01572 5.39511 R5 2.02990 0.00257 0.00014 -0.00011 0.00036 2.03026 R6 2.02950 -0.00377 -0.00156 -0.00287 -0.00429 2.02521 R7 4.15740 -0.01106 0.00000 0.00000 0.00000 4.15740 R8 4.79646 -0.00072 0.00585 -0.02466 -0.01845 4.77801 R9 4.96092 -0.00506 -0.00102 -0.04707 -0.04870 4.91222 R10 5.21384 0.00203 -0.01924 0.13690 0.11802 5.33186 R11 4.61124 0.00474 -0.00549 0.12743 0.12150 4.73274 R12 2.03715 -0.00547 -0.00173 -0.00823 -0.00993 2.02722 R13 2.02794 0.00054 -0.00005 0.00158 0.00153 2.02947 R14 4.92478 -0.00365 -0.00344 -0.01290 -0.01647 4.90831 R15 4.15739 -0.01064 0.00000 0.00000 0.00000 4.15740 R16 4.68498 0.00149 0.00343 0.08464 0.08770 4.77269 R17 4.65745 0.00399 -0.00153 0.09765 0.09623 4.75368 R18 5.28478 -0.00230 -0.01594 0.10432 0.08805 5.37283 R19 2.03164 0.00096 0.00036 -0.00405 -0.00362 2.02802 R20 2.03774 -0.00481 -0.00185 -0.00629 -0.00795 2.02979 R21 2.61190 -0.00051 -0.00054 -0.00382 -0.00426 2.60765 R22 2.03272 0.00029 -0.00003 0.00102 0.00100 2.03372 R23 2.61919 -0.00542 -0.00014 -0.01016 -0.01056 2.60863 R24 2.03119 -0.00051 -0.00002 -0.00115 -0.00116 2.03002 R25 2.04170 -0.00519 -0.00195 -0.00569 -0.00782 2.03389 A1 2.06404 -0.00206 0.00112 -0.00338 -0.00228 2.06176 A2 2.07031 -0.00165 0.00028 -0.00161 -0.00125 2.06906 A3 2.11512 0.00421 0.00020 0.00319 0.00366 2.11878 A4 2.10466 -0.00240 0.00170 -0.01165 -0.01013 2.09454 A5 2.08282 0.00116 -0.00062 0.00590 0.00506 2.08788 A6 2.01495 0.00050 0.00064 -0.00342 -0.00265 2.01230 A7 2.07485 0.00303 -0.00070 0.01813 0.01751 2.09236 A8 2.10522 -0.00169 0.00161 -0.00716 -0.00566 2.09956 A9 2.01149 -0.00135 0.00136 -0.00326 -0.00203 2.00946 A10 2.01728 -0.00067 0.00024 -0.01001 -0.00992 2.00736 A11 2.10249 -0.00190 0.00125 -0.01149 -0.01044 2.09205 A12 2.08292 0.00108 0.00016 0.00551 0.00539 2.08830 A13 2.06300 -0.00104 0.00020 0.00100 0.00126 2.06427 A14 2.12311 0.00249 0.00114 0.00290 0.00401 2.12712 A15 2.06055 -0.00101 0.00016 0.00000 0.00016 2.06071 A16 2.09980 -0.00107 0.00103 -0.01260 -0.01172 2.08808 A17 2.08993 -0.00018 0.00049 -0.00382 -0.00333 2.08660 A18 2.00323 0.00068 -0.00033 0.00245 0.00195 2.00518 D1 -0.27438 -0.00182 0.00207 0.00463 0.00628 -0.26809 D2 -2.97610 -0.00005 -0.00286 0.02908 0.02632 -2.94978 D3 -3.13610 -0.00352 -0.00579 0.01225 0.00597 -3.13013 D4 0.44536 -0.00175 -0.01072 0.03670 0.02600 0.47136 D5 2.93349 -0.00200 0.00330 -0.00385 -0.00077 2.93272 D6 0.25972 -0.00165 -0.00299 -0.02165 -0.02472 0.23501 D7 -0.48895 -0.00035 0.01127 -0.01177 -0.00061 -0.48956 D8 3.12047 0.00000 0.00499 -0.02957 -0.02455 3.09591 D9 0.27443 0.00130 -0.00016 -0.02208 -0.02219 0.25224 D10 3.12334 0.00286 0.00674 -0.00683 -0.00003 3.12331 D11 2.97740 -0.00269 0.00447 -0.06574 -0.06155 2.91585 D12 -0.45688 -0.00113 0.01137 -0.05049 -0.03938 -0.49626 D13 -3.09436 -0.00198 -0.00377 -0.04608 -0.04983 3.13899 D14 0.51376 -0.00078 -0.00673 -0.01274 -0.01979 0.49397 D15 -0.24506 -0.00043 0.00312 -0.03070 -0.02753 -0.27259 D16 -2.92013 0.00078 0.00017 0.00264 0.00252 -2.91761 Item Value Threshold Converged? Maximum Force 0.005846 0.000450 NO RMS Force 0.002213 0.000300 NO Maximum Displacement 0.131960 0.001800 NO RMS Displacement 0.034689 0.001200 NO Predicted change in Energy=-1.191332D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.070093 0.050948 -0.042119 2 1 0 0.061353 -0.226375 0.997229 3 6 0 1.287291 0.111725 -0.688964 4 1 0 2.198052 0.131398 -0.119404 5 1 0 1.347540 0.551737 -1.664305 6 6 0 -1.117203 0.010832 -0.745768 7 1 0 -1.177720 0.460051 -1.718060 8 1 0 -2.052503 -0.078586 -0.225592 9 1 0 -1.916831 -2.052958 -2.105062 10 6 0 -1.012209 -2.042812 -1.527764 11 1 0 -1.084366 -2.507874 -0.562236 12 6 0 0.209625 -1.980900 -2.166072 13 1 0 0.227754 -1.708107 -3.206966 14 6 0 1.397719 -1.944208 -1.464172 15 1 0 2.328864 -1.898613 -1.997918 16 1 0 1.454638 -2.403481 -0.492462 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075746 0.000000 3 C 1.379737 2.111986 0.000000 4 H 2.130881 2.437285 1.074370 0.000000 5 H 2.124652 3.056714 1.071695 1.812946 0.000000 6 C 1.380725 2.117381 2.407280 3.376060 2.685376 7 H 2.129127 3.062561 2.693817 3.749607 2.527496 8 H 2.134444 2.446532 3.377152 4.257063 3.745329 9 H 3.553873 4.107776 4.117958 5.064238 4.199383 10 C 2.786099 3.290527 3.260877 4.125099 3.509806 11 H 2.854972 2.991628 3.535974 4.235106 4.060780 12 C 2.942626 3.620333 2.778901 3.550280 2.821501 13 H 3.624277 4.460771 3.282490 4.098645 2.956454 14 C 2.786660 3.285624 2.200001 2.599437 2.504459 15 H 3.567630 4.112043 2.615281 2.768912 2.660547 16 H 2.853769 2.983323 2.528415 2.667854 3.180880 6 7 8 9 10 6 C 0.000000 7 H 1.072759 0.000000 8 H 1.073948 1.811860 0.000000 9 H 2.597366 2.647880 2.729277 0.000000 10 C 2.199999 2.515538 2.576053 1.073181 0.000000 11 H 2.525597 3.186412 2.636675 1.811148 1.074119 12 C 2.782935 2.843182 3.535743 2.128551 1.379908 13 H 3.289552 2.982131 4.091882 2.435643 2.114061 14 C 3.265443 3.532394 4.113229 3.377692 2.412782 15 H 4.133913 4.235298 5.064584 4.249850 3.377070 16 H 3.536586 4.078139 4.216206 3.753685 2.699494 11 12 13 14 15 11 H 0.000000 12 C 2.127064 0.000000 13 H 3.058738 1.076199 0.000000 14 C 2.700361 1.380426 2.112319 0.000000 15 H 3.752668 2.127492 2.431615 1.074242 0.000000 16 H 2.542107 2.128287 3.058974 1.076286 1.812612 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.441822 -0.010440 0.309709 2 1 0 1.795430 -0.019103 1.325640 3 6 0 1.062005 -1.209649 -0.257134 4 1 0 1.346759 -2.136639 0.205331 5 1 0 0.875850 -1.261979 -1.311239 6 6 0 1.080415 1.197557 -0.252901 7 1 0 0.910288 1.265282 -1.309917 8 1 0 1.349928 2.120373 0.225783 9 1 0 -1.342328 2.133333 -0.222040 10 6 0 -1.060772 1.212695 0.252163 11 1 0 -0.900155 1.278386 1.312172 12 6 0 -1.435125 0.008554 -0.308240 13 1 0 -1.793864 0.008103 -1.322888 14 6 0 -1.077572 -1.200027 0.254844 15 1 0 -1.390674 -2.116226 -0.210495 16 1 0 -0.915880 -1.263667 1.317011 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5753731 3.6649656 2.3369942 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.8948685118 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.615032400 A.U. after 12 cycles Convg = 0.7914D-08 -V/T = 2.0021 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000970639 -0.000231181 -0.000782149 2 1 -0.000594218 0.000365845 0.000045096 3 6 0.002961652 -0.011406375 -0.003344811 4 1 0.000176058 -0.000085046 -0.000551589 5 1 0.000596469 0.001127498 -0.000343678 6 6 -0.000900648 -0.012794011 -0.002829351 7 1 0.000047648 0.000035832 0.000070582 8 1 -0.000089901 0.001453947 0.000430426 9 1 -0.000976897 0.000161221 -0.000196776 10 6 -0.000673746 0.009558764 0.003823429 11 1 -0.000058359 0.001238565 -0.000333683 12 6 -0.000122959 -0.000518341 -0.000555482 13 1 -0.000249579 0.000031351 0.000144678 14 6 0.000372712 0.007783867 0.005507837 15 1 0.000527488 0.001402744 0.000623213 16 1 -0.000045080 0.001875320 -0.001707742 ------------------------------------------------------------------- Cartesian Forces: Max 0.012794011 RMS 0.003350957 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.009164566 RMS 0.001917652 Search for a local minimum. Step number 8 out of a maximum of 69 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 7 8 Trust test= 7.89D-01 RLast= 2.65D-01 DXMaxT set to 7.96D-01 Eigenvalues --- 0.01420 0.02212 0.02269 0.02311 0.02318 Eigenvalues --- 0.02402 0.02498 0.02518 0.02775 0.02944 Eigenvalues --- 0.03392 0.03958 0.06154 0.10790 0.13902 Eigenvalues --- 0.15100 0.15175 0.15286 0.15588 0.15689 Eigenvalues --- 0.15911 0.16055 0.16174 0.17449 0.21320 Eigenvalues --- 0.24649 0.33431 0.33522 0.34146 0.34975 Eigenvalues --- 0.36156 0.36531 0.36539 0.36935 0.36959 Eigenvalues --- 0.38344 0.44487 0.46163 0.46926 0.52730 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.11636249D-04. Quartic linear search produced a step of -0.13135. Iteration 1 RMS(Cart)= 0.01373009 RMS(Int)= 0.00029286 Iteration 2 RMS(Cart)= 0.00025559 RMS(Int)= 0.00010280 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00010280 Iteration 1 RMS(Cart)= 0.00001099 RMS(Int)= 0.00000305 Iteration 2 RMS(Cart)= 0.00000345 RMS(Int)= 0.00000337 Iteration 3 RMS(Cart)= 0.00000118 RMS(Int)= 0.00000364 Iteration 4 RMS(Cart)= 0.00000045 RMS(Int)= 0.00000376 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03287 -0.00005 -0.00027 0.00053 0.00026 2.03313 R2 2.60733 0.00311 0.00186 -0.00005 0.00181 2.60914 R3 2.60919 0.00089 0.00131 -0.00291 -0.00157 2.60762 R4 5.39511 0.00101 -0.00206 0.00310 0.00100 5.39611 R5 2.03026 0.00128 -0.00005 -0.00033 -0.00042 2.02984 R6 2.02521 0.00050 0.00056 -0.00044 0.00011 2.02532 R7 4.15740 -0.00916 0.00000 0.00000 0.00000 4.15740 R8 4.77801 -0.00119 0.00242 -0.01972 -0.01732 4.76070 R9 4.91222 -0.00259 0.00640 -0.00951 -0.00304 4.90918 R10 5.33186 0.00114 -0.01550 0.03298 0.01739 5.34926 R11 4.73274 0.00011 -0.01596 0.03195 0.01607 4.74881 R12 2.02722 0.00064 0.00130 -0.00341 -0.00212 2.02510 R13 2.02947 0.00017 -0.00020 0.00079 0.00059 2.03006 R14 4.90831 -0.00165 0.00216 -0.00876 -0.00656 4.90175 R15 4.15740 -0.00654 0.00000 0.00000 0.00000 4.15740 R16 4.77269 -0.00239 -0.01152 0.00044 -0.01108 4.76160 R17 4.75368 -0.00065 -0.01264 0.00781 -0.00479 4.74889 R18 5.37283 -0.00152 -0.01157 0.02586 0.01426 5.38709 R19 2.02802 0.00183 0.00048 0.00129 0.00175 2.02977 R20 2.02979 0.00010 0.00104 -0.00469 -0.00363 2.02616 R21 2.60765 0.00143 0.00056 -0.00021 0.00036 2.60801 R22 2.03372 -0.00014 -0.00013 -0.00002 -0.00015 2.03357 R23 2.60863 0.00046 0.00139 -0.00140 0.00002 2.60865 R24 2.03002 0.00021 0.00015 0.00001 0.00016 2.03018 R25 2.03389 -0.00175 0.00103 -0.00829 -0.00726 2.02663 A1 2.06176 -0.00126 0.00030 0.00113 0.00138 2.06314 A2 2.06906 -0.00205 0.00016 -0.00684 -0.00675 2.06232 A3 2.11878 0.00369 -0.00048 0.00977 0.00927 2.12805 A4 2.09454 -0.00038 0.00133 0.00062 0.00196 2.09650 A5 2.08788 0.00007 -0.00066 -0.00058 -0.00120 2.08668 A6 2.01230 -0.00026 0.00035 -0.00395 -0.00363 2.00866 A7 2.09236 0.00004 -0.00230 -0.00320 -0.00582 2.08654 A8 2.09956 -0.00089 0.00074 -0.00933 -0.00894 2.09063 A9 2.00946 -0.00028 0.00027 -0.00488 -0.00500 2.00446 A10 2.00736 0.00015 0.00130 -0.00297 -0.00165 2.00571 A11 2.09205 0.00005 0.00137 0.00053 0.00193 2.09397 A12 2.08830 -0.00072 -0.00071 0.00182 0.00115 2.08945 A13 2.06427 -0.00033 -0.00017 -0.00254 -0.00271 2.06156 A14 2.12712 -0.00022 -0.00053 0.00094 0.00042 2.12754 A15 2.06071 0.00048 -0.00002 0.00061 0.00058 2.06129 A16 2.08808 0.00126 0.00154 0.00760 0.00891 2.09699 A17 2.08660 -0.00018 0.00044 0.00418 0.00438 2.09099 A18 2.00518 -0.00044 -0.00026 0.00371 0.00321 2.00839 D1 -0.26809 -0.00109 -0.00083 0.01993 0.01917 -0.24892 D2 -2.94978 0.00037 -0.00346 0.03053 0.02709 -2.92270 D3 -3.13013 -0.00228 -0.00078 0.00455 0.00381 -3.12632 D4 0.47136 -0.00082 -0.00342 0.01515 0.01173 0.48309 D5 2.93272 -0.00240 0.00010 -0.02159 -0.02138 2.91134 D6 0.23501 0.00058 0.00325 0.02432 0.02752 0.26252 D7 -0.48956 -0.00107 0.00008 -0.00490 -0.00477 -0.49433 D8 3.09591 0.00191 0.00323 0.04101 0.04413 3.14004 D9 0.25224 0.00114 0.00292 -0.00255 0.00036 0.25260 D10 3.12331 0.00091 0.00000 -0.00673 -0.00676 3.11655 D11 2.91585 -0.00003 0.00808 -0.00478 0.00328 2.91913 D12 -0.49626 -0.00026 0.00517 -0.00896 -0.00384 -0.50010 D13 3.13899 0.00149 0.00655 0.02692 0.03353 -3.11066 D14 0.49397 0.00018 0.00260 -0.00879 -0.00620 0.48777 D15 -0.27259 0.00114 0.00362 0.02228 0.02592 -0.24666 D16 -2.91761 -0.00018 -0.00033 -0.01343 -0.01381 -2.93142 Item Value Threshold Converged? Maximum Force 0.002539 0.000450 NO RMS Force 0.000845 0.000300 NO Maximum Displacement 0.060205 0.001800 NO RMS Displacement 0.013692 0.001200 NO Predicted change in Energy=-1.794715D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.069303 0.044891 -0.047474 2 1 0 0.058710 -0.215499 0.996370 3 6 0 1.288454 0.105250 -0.692725 4 1 0 2.199220 0.123952 -0.123561 5 1 0 1.350674 0.552708 -1.664610 6 6 0 -1.122434 0.001247 -0.741709 7 1 0 -1.185894 0.452476 -1.711645 8 1 0 -2.051491 -0.046727 -0.204505 9 1 0 -1.916734 -2.052859 -2.112115 10 6 0 -1.011537 -2.048164 -1.533928 11 1 0 -1.088447 -2.512434 -0.570525 12 6 0 0.212201 -1.989354 -2.169284 13 1 0 0.231020 -1.712850 -3.209103 14 6 0 1.398787 -1.951843 -1.464862 15 1 0 2.334454 -1.877572 -1.987539 16 1 0 1.455810 -2.400443 -0.492419 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075884 0.000000 3 C 1.380696 2.113810 0.000000 4 H 2.132741 2.439519 1.074147 0.000000 5 H 2.124833 3.056162 1.071751 1.810716 0.000000 6 C 1.379893 2.112581 2.413628 3.380909 2.696687 7 H 2.123937 3.054272 2.698363 3.753523 2.538983 8 H 2.128573 2.433831 3.378859 4.254906 3.750461 9 H 3.550724 4.115939 4.116471 5.062996 4.202999 10 C 2.785433 3.302499 3.261100 4.125068 3.515914 11 H 2.855500 3.007830 3.537918 4.237813 4.067115 12 C 2.942898 3.632009 2.779552 3.549547 2.830705 13 H 3.621008 4.467410 3.279605 4.094902 2.961729 14 C 2.786299 3.296720 2.200000 2.597827 2.512964 15 H 3.548326 4.104292 2.588869 2.738393 2.641659 16 H 2.846056 2.990378 2.519252 2.657308 3.179023 6 7 8 9 10 6 C 0.000000 7 H 1.071639 0.000000 8 H 1.074261 1.808296 0.000000 9 H 2.593892 2.640304 2.771588 0.000000 10 C 2.199999 2.513003 2.618133 1.074106 0.000000 11 H 2.519733 3.178418 2.672290 1.809356 1.072197 12 C 2.789572 2.850725 3.571898 2.130650 1.380099 13 H 3.295147 2.989759 4.124733 2.435536 2.112485 14 C 3.270179 3.538676 4.137921 3.379619 2.413237 15 H 4.127000 4.230613 5.076191 4.256624 3.380905 16 H 3.532366 4.074833 4.233679 3.757431 2.701230 11 12 13 14 15 11 H 0.000000 12 C 2.126341 0.000000 13 H 3.056537 1.076118 0.000000 14 C 2.701931 1.380436 2.112622 0.000000 15 H 3.758620 2.132951 2.437988 1.074327 0.000000 16 H 2.547918 2.127777 3.058311 1.072446 1.811296 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.438762 -0.025729 -0.306113 2 1 0 -1.809769 -0.037226 -1.315939 3 6 0 -1.045276 -1.222783 0.258291 4 1 0 -1.318878 -2.152675 -0.204563 5 1 0 -0.865556 -1.275978 1.313526 6 6 0 -1.093250 1.190341 0.246969 7 1 0 -0.926143 1.262261 1.303052 8 1 0 -1.416978 2.101065 -0.221881 9 1 0 1.317283 2.148092 0.229016 10 6 0 1.049810 1.224233 -0.249155 11 1 0 0.887739 1.293341 -1.306777 12 6 0 1.439334 0.022340 0.306180 13 1 0 1.795335 0.024572 1.321704 14 6 0 1.092829 -1.188601 -0.258761 15 1 0 1.387149 -2.107928 0.212824 16 1 0 0.921715 -1.254336 -1.315425 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5697726 3.6638287 2.3324412 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.8262598009 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.615116312 A.U. after 14 cycles Convg = 0.2885D-08 -V/T = 2.0021 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001593361 0.000469744 0.001235468 2 1 0.000119342 -0.000296763 -0.000000309 3 6 0.000563276 -0.010723955 -0.002785457 4 1 0.000051059 -0.000044037 0.000044195 5 1 0.000428705 0.000188964 -0.000861523 6 6 -0.000333006 -0.009633415 -0.003775301 7 1 -0.000163555 -0.000071523 -0.001246919 8 1 -0.000312501 -0.001401732 -0.000371549 9 1 -0.000138583 -0.000140615 -0.000075210 10 6 -0.002559093 0.010271158 0.004099309 11 1 -0.000085222 0.000272155 0.000829244 12 6 0.000822918 0.000348395 -0.000943945 13 1 0.000047173 -0.000002398 0.000087080 14 6 0.000025347 0.011215733 0.003436220 15 1 -0.000120482 -0.000542817 -0.000093469 16 1 0.000061262 0.000091105 0.000422167 ------------------------------------------------------------------- Cartesian Forces: Max 0.011215733 RMS 0.003255961 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.008318418 RMS 0.001891506 Search for a local minimum. Step number 9 out of a maximum of 69 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 7 8 9 Trust test= 4.68D-01 RLast= 9.11D-02 DXMaxT set to 7.96D-01 Eigenvalues --- 0.01335 0.02176 0.02269 0.02307 0.02315 Eigenvalues --- 0.02402 0.02465 0.02524 0.02717 0.02908 Eigenvalues --- 0.03788 0.05975 0.06147 0.11092 0.13862 Eigenvalues --- 0.15008 0.15098 0.15329 0.15619 0.15670 Eigenvalues --- 0.15917 0.16153 0.16453 0.17786 0.20896 Eigenvalues --- 0.24351 0.33184 0.33555 0.34187 0.34664 Eigenvalues --- 0.36039 0.36534 0.36542 0.36936 0.36973 Eigenvalues --- 0.39382 0.45968 0.46202 0.47239 0.52476 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-7.00927539D-05. Quartic linear search produced a step of -0.34604. Iteration 1 RMS(Cart)= 0.00918425 RMS(Int)= 0.00007136 Iteration 2 RMS(Cart)= 0.00006061 RMS(Int)= 0.00002188 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002188 Iteration 1 RMS(Cart)= 0.00000048 RMS(Int)= 0.00000015 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03313 0.00007 -0.00009 0.00024 0.00015 2.03327 R2 2.60914 0.00048 -0.00063 0.00188 0.00125 2.61039 R3 2.60762 0.00235 0.00054 0.00248 0.00302 2.61064 R4 5.39611 0.00073 -0.00035 -0.00388 -0.00422 5.39189 R5 2.02984 0.00143 0.00015 0.00009 0.00024 2.03008 R6 2.02532 0.00057 -0.00004 0.00207 0.00203 2.02735 R7 4.15740 -0.00806 0.00000 0.00000 0.00000 4.15740 R8 4.76070 -0.00116 0.00599 -0.01949 -0.01352 4.74718 R9 4.90918 -0.00248 0.00105 -0.00286 -0.00180 4.90738 R10 5.34926 0.00165 -0.00602 0.02095 0.01493 5.36419 R11 4.74881 -0.00016 -0.00556 0.00103 -0.00452 4.74429 R12 2.02510 0.00142 0.00073 0.00118 0.00191 2.02702 R13 2.03006 0.00015 -0.00020 0.00057 0.00037 2.03043 R14 4.90175 -0.00159 0.00227 0.00196 0.00423 4.90598 R15 4.15740 -0.00832 0.00000 0.00000 0.00000 4.15740 R16 4.76160 -0.00219 0.00384 -0.00966 -0.00582 4.75579 R17 4.74889 0.00076 0.00166 0.00070 0.00235 4.75124 R18 5.38709 -0.00277 -0.00493 -0.00165 -0.00659 5.38050 R19 2.02977 0.00103 -0.00061 0.00136 0.00076 2.03052 R20 2.02616 0.00153 0.00126 -0.00039 0.00086 2.02702 R21 2.60801 0.00283 -0.00012 0.00377 0.00365 2.61165 R22 2.03357 -0.00008 0.00005 -0.00028 -0.00022 2.03335 R23 2.60865 -0.00039 -0.00001 0.00162 0.00161 2.61026 R24 2.03018 -0.00010 -0.00006 -0.00004 -0.00010 2.03009 R25 2.02663 0.00092 0.00251 -0.00270 -0.00017 2.02645 A1 2.06314 -0.00100 -0.00048 -0.00152 -0.00200 2.06114 A2 2.06232 0.00000 0.00233 -0.00447 -0.00214 2.06018 A3 2.12805 0.00103 -0.00321 0.00483 0.00162 2.12967 A4 2.09650 -0.00092 -0.00068 0.00070 0.00002 2.09652 A5 2.08668 0.00033 0.00042 0.00173 0.00215 2.08883 A6 2.00866 0.00036 0.00126 -0.00209 -0.00083 2.00783 A7 2.08654 0.00119 0.00201 0.00251 0.00455 2.09110 A8 2.09063 0.00010 0.00309 0.00098 0.00410 2.09473 A9 2.00446 -0.00101 0.00173 -0.00045 0.00132 2.00579 A10 2.00571 0.00031 0.00057 -0.00066 -0.00010 2.00561 A11 2.09397 -0.00047 -0.00067 0.00156 0.00089 2.09486 A12 2.08945 -0.00066 -0.00040 0.00246 0.00206 2.09151 A13 2.06156 -0.00016 0.00094 -0.00198 -0.00105 2.06051 A14 2.12754 0.00036 -0.00014 0.00347 0.00333 2.13086 A15 2.06129 -0.00012 -0.00020 -0.00063 -0.00083 2.06046 A16 2.09699 -0.00026 -0.00308 0.00225 -0.00076 2.09623 A17 2.09099 -0.00022 -0.00152 0.00115 -0.00030 2.09069 A18 2.00839 0.00002 -0.00111 -0.00009 -0.00111 2.00728 D1 -0.24892 -0.00169 -0.00663 0.00390 -0.00274 -0.25166 D2 -2.92270 -0.00121 -0.00937 0.00362 -0.00577 -2.92847 D3 -3.12632 -0.00184 -0.00132 0.00970 0.00839 -3.11793 D4 0.48309 -0.00136 -0.00406 0.00942 0.00536 0.48845 D5 2.91134 -0.00106 0.00740 0.00207 0.00945 2.92079 D6 0.26252 -0.00143 -0.00952 -0.00469 -0.01421 0.24831 D7 -0.49433 -0.00106 0.00165 -0.00330 -0.00166 -0.49599 D8 3.14004 -0.00142 -0.01527 -0.01006 -0.02532 3.11472 D9 0.25260 0.00116 -0.00013 -0.00458 -0.00470 0.24790 D10 3.11655 0.00145 0.00234 -0.00112 0.00122 3.11777 D11 2.91913 -0.00071 -0.00114 0.00320 0.00208 2.92121 D12 -0.50010 -0.00042 0.00133 0.00666 0.00800 -0.49210 D13 -3.11066 -0.00061 -0.01160 0.00235 -0.00927 -3.11993 D14 0.48777 0.00052 0.00215 -0.00582 -0.00365 0.48412 D15 -0.24666 -0.00034 -0.00897 0.00560 -0.00339 -0.25005 D16 -2.93142 0.00080 0.00478 -0.00258 0.00223 -2.92918 Item Value Threshold Converged? Maximum Force 0.001948 0.000450 NO RMS Force 0.000601 0.000300 NO Maximum Displacement 0.034381 0.001800 NO RMS Displacement 0.009179 0.001200 NO Predicted change in Energy=-6.787499D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.070168 0.049237 -0.047276 2 1 0 0.055942 -0.218575 0.994725 3 6 0 1.292849 0.106878 -0.687491 4 1 0 2.201429 0.118732 -0.114428 5 1 0 1.363022 0.555979 -1.659262 6 6 0 -1.120963 0.004392 -0.745644 7 1 0 -1.186444 0.453255 -1.717660 8 1 0 -2.052792 -0.064921 -0.215222 9 1 0 -1.921967 -2.055918 -2.107042 10 6 0 -1.015327 -2.048162 -1.530407 11 1 0 -1.091140 -2.505453 -0.563079 12 6 0 0.209304 -1.987202 -2.168031 13 1 0 0.224851 -1.716359 -3.209270 14 6 0 1.399662 -1.947065 -1.468462 15 1 0 2.332890 -1.879850 -1.996321 16 1 0 1.460612 -2.392192 -0.494764 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075961 0.000000 3 C 1.381357 2.113223 0.000000 4 H 2.133452 2.438670 1.074272 0.000000 5 H 2.127618 3.058111 1.072826 1.811249 0.000000 6 C 1.381492 2.112748 2.416687 3.383755 2.703540 7 H 2.128964 3.058090 2.707050 3.762970 2.552203 8 H 2.132650 2.436051 3.383174 4.259377 3.760127 9 H 3.555688 4.112045 4.126482 5.069715 4.220624 10 C 2.788738 3.297166 3.268391 4.128916 3.529121 11 H 2.853266 2.995390 3.538807 4.234223 4.073929 12 C 2.943475 3.626925 2.784104 3.552577 2.838605 13 H 3.624840 4.466034 3.290012 4.105175 2.976823 14 C 2.787928 3.295535 2.200001 2.596874 2.510572 15 H 3.555287 4.109827 2.596499 2.748296 2.643390 16 H 2.845023 2.986015 2.512098 2.645412 3.171323 6 7 8 9 10 6 C 0.000000 7 H 1.072652 0.000000 8 H 1.074457 1.810079 0.000000 9 H 2.596130 2.643589 2.749576 0.000000 10 C 2.199999 2.514246 2.596015 1.074506 0.000000 11 H 2.516653 3.177435 2.646125 1.810021 1.072654 12 C 2.785542 2.847241 3.553267 2.133250 1.382027 13 H 3.292667 2.987287 4.108434 2.437013 2.113460 14 C 3.268669 3.537171 4.127046 3.384206 2.417897 15 H 4.128397 4.231636 5.069565 4.259937 3.384665 16 H 3.531442 4.074181 4.223546 3.762228 2.705769 11 12 13 14 15 11 H 0.000000 12 C 2.129697 0.000000 13 H 3.058893 1.076000 0.000000 14 C 2.708433 1.381289 2.112775 0.000000 15 H 3.764245 2.133220 2.437581 1.074276 0.000000 16 H 2.555177 2.128288 3.058169 1.072353 1.810535 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.441151 -0.001620 -0.304105 2 1 0 -1.805648 -0.002285 -1.316446 3 6 0 -1.068618 -1.209069 0.253959 4 1 0 -1.355032 -2.131522 -0.216261 5 1 0 -0.890523 -1.273827 1.309915 6 6 0 -1.071166 1.207616 0.252114 7 1 0 -0.899473 1.278361 1.308569 8 1 0 -1.357974 2.127848 -0.222617 9 1 0 1.355277 2.130335 0.222840 10 6 0 1.070147 1.209904 -0.252631 11 1 0 0.901032 1.280758 -1.309497 12 6 0 1.438580 0.000301 0.305148 13 1 0 1.800210 -0.000503 1.318558 14 6 0 1.071770 -1.207991 -0.254708 15 1 0 1.358942 -2.129596 0.216720 16 1 0 0.895822 -1.274413 -1.310440 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5579101 3.6651827 2.3293224 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.6952999498 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.615177904 A.U. after 12 cycles Convg = 0.3076D-08 -V/T = 2.0022 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000281237 -0.000348920 0.000257231 2 1 0.000061852 -0.000058375 0.000038032 3 6 0.000134869 -0.010215809 -0.004064418 4 1 -0.000102650 0.000065792 0.000049632 5 1 0.000179269 0.000099649 -0.000026715 6 6 0.000270568 -0.010714689 -0.003840323 7 1 0.000118242 -0.000111641 -0.000307419 8 1 0.000155116 0.000149000 0.000039643 9 1 0.000236872 -0.000062623 -0.000046389 10 6 -0.000163857 0.010992576 0.003584364 11 1 0.000177740 0.000159760 0.000342920 12 6 -0.000133140 -0.000478324 -0.000076710 13 1 -0.000028198 0.000078109 0.000004418 14 6 -0.001092633 0.010726381 0.003780603 15 1 -0.000113751 -0.000032024 -0.000093161 16 1 0.000018463 -0.000248864 0.000358292 ------------------------------------------------------------------- Cartesian Forces: Max 0.010992576 RMS 0.003278699 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.008471900 RMS 0.001743334 Search for a local minimum. Step number 10 out of a maximum of 69 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 7 8 9 10 Trust test= 9.07D-01 RLast= 4.41D-02 DXMaxT set to 7.96D-01 Eigenvalues --- 0.01391 0.02072 0.02263 0.02295 0.02331 Eigenvalues --- 0.02382 0.02423 0.02513 0.02859 0.02994 Eigenvalues --- 0.03722 0.05944 0.06250 0.11149 0.13737 Eigenvalues --- 0.15101 0.15159 0.15338 0.15611 0.15695 Eigenvalues --- 0.15967 0.16159 0.16436 0.18536 0.21314 Eigenvalues --- 0.24921 0.33380 0.33592 0.34174 0.34698 Eigenvalues --- 0.36205 0.36533 0.36556 0.36964 0.36979 Eigenvalues --- 0.39576 0.45627 0.46499 0.47063 0.56020 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.07059250D-05. Quartic linear search produced a step of -0.08251. Iteration 1 RMS(Cart)= 0.00189913 RMS(Int)= 0.00000297 Iteration 2 RMS(Cart)= 0.00000255 RMS(Int)= 0.00000207 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000207 Iteration 1 RMS(Cart)= 0.00000029 RMS(Int)= 0.00000017 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03327 0.00005 -0.00001 0.00015 0.00013 2.03341 R2 2.61039 0.00012 -0.00010 -0.00023 -0.00034 2.61005 R3 2.61064 0.00056 -0.00025 0.00082 0.00057 2.61121 R4 5.39189 0.00027 0.00035 -0.00851 -0.00816 5.38373 R5 2.03008 0.00135 -0.00002 -0.00015 -0.00016 2.02991 R6 2.02735 -0.00027 -0.00017 0.00035 0.00018 2.02753 R7 4.15740 -0.00847 0.00000 0.00000 0.00000 4.15740 R8 4.74718 -0.00058 0.00112 -0.00120 -0.00009 4.74709 R9 4.90738 -0.00256 0.00015 0.00091 0.00106 4.90844 R10 5.36419 0.00079 -0.00123 0.00492 0.00369 5.36788 R11 4.74429 0.00032 0.00037 0.00035 0.00072 4.74502 R12 2.02702 0.00069 -0.00016 0.00098 0.00082 2.02784 R13 2.03043 -0.00012 -0.00003 -0.00021 -0.00024 2.03019 R14 4.90598 -0.00162 -0.00035 0.00320 0.00285 4.90883 R15 4.15740 -0.00737 0.00000 0.00000 0.00000 4.15740 R16 4.75579 -0.00193 0.00048 -0.00509 -0.00461 4.75118 R17 4.75124 0.00022 -0.00019 -0.00305 -0.00325 4.74799 R18 5.38050 -0.00234 0.00054 -0.00058 -0.00003 5.38047 R19 2.03052 0.00071 -0.00006 -0.00037 -0.00043 2.03010 R20 2.02702 0.00111 -0.00007 0.00090 0.00083 2.02785 R21 2.61165 0.00000 -0.00030 -0.00056 -0.00086 2.61079 R22 2.03335 0.00001 0.00002 -0.00001 0.00001 2.03336 R23 2.61026 -0.00146 -0.00013 -0.00055 -0.00069 2.60957 R24 2.03009 -0.00006 0.00001 -0.00014 -0.00014 2.02995 R25 2.02645 0.00071 0.00001 0.00083 0.00084 2.02730 A1 2.06114 -0.00087 0.00017 0.00013 0.00030 2.06144 A2 2.06018 -0.00015 0.00018 0.00063 0.00081 2.06099 A3 2.12967 0.00120 -0.00013 -0.00040 -0.00053 2.12913 A4 2.09652 -0.00118 0.00000 -0.00098 -0.00098 2.09554 A5 2.08883 0.00036 -0.00018 0.00181 0.00163 2.09047 A6 2.00783 0.00030 0.00007 -0.00030 -0.00023 2.00761 A7 2.09110 0.00058 -0.00038 0.00017 -0.00020 2.09090 A8 2.09473 -0.00066 -0.00034 0.00019 -0.00015 2.09459 A9 2.00579 -0.00049 -0.00011 0.00080 0.00070 2.00649 A10 2.00561 0.00047 0.00001 0.00073 0.00074 2.00635 A11 2.09486 -0.00070 -0.00007 -0.00063 -0.00071 2.09415 A12 2.09151 -0.00078 -0.00017 -0.00043 -0.00060 2.09091 A13 2.06051 0.00025 0.00009 0.00034 0.00042 2.06093 A14 2.13086 -0.00073 -0.00027 -0.00139 -0.00167 2.12920 A15 2.06046 0.00041 0.00007 0.00065 0.00072 2.06118 A16 2.09623 -0.00017 0.00006 -0.00144 -0.00138 2.09485 A17 2.09069 -0.00019 0.00002 -0.00018 -0.00015 2.09054 A18 2.00728 0.00012 0.00009 -0.00009 0.00000 2.00728 D1 -0.25166 -0.00158 0.00023 0.00012 0.00035 -0.25132 D2 -2.92847 -0.00040 0.00048 -0.00112 -0.00064 -2.92911 D3 -3.11793 -0.00226 -0.00069 -0.00152 -0.00221 -3.12014 D4 0.48845 -0.00108 -0.00044 -0.00276 -0.00320 0.48525 D5 2.92079 -0.00175 -0.00078 0.00377 0.00299 2.92378 D6 0.24831 -0.00025 0.00117 0.00076 0.00194 0.25025 D7 -0.49599 -0.00118 0.00014 0.00534 0.00547 -0.49052 D8 3.11472 0.00032 0.00209 0.00233 0.00442 3.11914 D9 0.24790 0.00139 0.00039 0.00213 0.00252 0.25042 D10 3.11777 0.00119 -0.00010 0.00051 0.00041 3.11818 D11 2.92121 -0.00092 -0.00017 0.00152 0.00135 2.92257 D12 -0.49210 -0.00112 -0.00066 -0.00010 -0.00076 -0.49286 D13 -3.11993 0.00006 0.00076 -0.00168 -0.00091 -3.12084 D14 0.48412 0.00063 0.00030 0.00252 0.00282 0.48694 D15 -0.25005 -0.00016 0.00028 -0.00335 -0.00307 -0.25312 D16 -2.92918 0.00041 -0.00018 0.00084 0.00066 -2.92853 Item Value Threshold Converged? Maximum Force 0.000664 0.000450 NO RMS Force 0.000200 0.000300 YES Maximum Displacement 0.005202 0.001800 NO RMS Displacement 0.001899 0.001200 NO Predicted change in Energy=-5.867436D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.070361 0.047554 -0.046542 2 1 0 0.057052 -0.221328 0.995268 3 6 0 1.292293 0.107810 -0.687562 4 1 0 2.200675 0.120177 -0.114360 5 1 0 1.362607 0.557188 -1.659301 6 6 0 -1.121256 0.004505 -0.744788 7 1 0 -1.185684 0.452384 -1.717808 8 1 0 -2.052908 -0.062841 -0.214063 9 1 0 -1.920775 -2.057039 -2.108067 10 6 0 -1.014556 -2.047356 -1.531221 11 1 0 -1.089591 -2.502895 -0.562521 12 6 0 0.209464 -1.988209 -2.169200 13 1 0 0.225298 -1.718359 -3.210699 14 6 0 1.398571 -1.946237 -1.468332 15 1 0 2.331762 -1.881338 -1.996400 16 1 0 1.458783 -2.391238 -0.494038 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076032 0.000000 3 C 1.381178 2.113308 0.000000 4 H 2.132630 2.437831 1.074185 0.000000 5 H 2.128524 3.058970 1.072922 1.811127 0.000000 6 C 1.381793 2.113577 2.416436 3.383201 2.703954 7 H 2.129476 3.059259 2.705644 3.761494 2.551117 8 H 2.132727 2.437116 3.382853 4.258686 3.760172 9 H 3.555816 4.112460 4.126525 5.069664 4.220921 10 C 2.787466 3.296342 3.267729 4.128367 3.528592 11 H 2.848950 2.991161 3.536211 4.231691 4.071893 12 C 2.944377 3.627527 2.785868 3.554234 2.840560 13 H 3.626892 4.467614 3.292354 4.107268 2.979669 14 C 2.785826 3.293070 2.200001 2.597436 2.510955 15 H 3.554786 4.108530 2.598127 2.750513 2.645621 16 H 2.841773 2.981843 2.512052 2.646084 3.171798 6 7 8 9 10 6 C 0.000000 7 H 1.073086 0.000000 8 H 1.074328 1.810741 0.000000 9 H 2.597638 2.643836 2.753460 0.000000 10 C 2.199999 2.512529 2.598342 1.074280 0.000000 11 H 2.514215 3.174523 2.646369 1.810626 1.073091 12 C 2.787592 2.847225 3.556393 2.132227 1.381572 13 H 3.295783 2.988599 4.112274 2.436417 2.113321 14 C 3.267787 3.534685 4.127115 3.382247 2.416064 15 H 4.128713 4.230402 5.070404 4.257630 3.382573 16 H 3.529739 4.071487 4.222770 3.760078 2.703962 11 12 13 14 15 11 H 0.000000 12 C 2.129287 0.000000 13 H 3.058967 1.076007 0.000000 14 C 2.705793 1.380924 2.112899 0.000000 15 H 3.761383 2.132001 2.436858 1.074203 0.000000 16 H 2.551738 2.128238 3.058513 1.072800 1.810851 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.440376 -0.001374 0.304769 2 1 0 1.804483 -0.002755 1.317325 3 6 0 1.069621 -1.208303 -0.255158 4 1 0 1.357144 -2.130477 0.214734 5 1 0 0.891114 -1.273305 -1.311127 6 6 0 1.071219 1.208131 -0.252162 7 1 0 0.897401 1.277803 -1.308783 8 1 0 1.359819 2.128203 0.221502 9 1 0 -1.357651 2.128683 -0.222225 10 6 0 -1.070189 1.208693 0.252182 11 1 0 -0.898243 1.278749 1.309089 12 6 0 -1.440253 -0.000351 -0.304600 13 1 0 -1.803511 -0.001541 -1.317434 14 6 0 -1.070389 -1.207369 0.255097 15 1 0 -1.359592 -2.128940 -0.214988 16 1 0 -0.893270 -1.272984 1.311138 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5610071 3.6639076 2.3298240 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.7114973309 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.615183572 A.U. after 13 cycles Convg = 0.5351D-08 -V/T = 2.0022 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000163188 0.000109093 -0.000121955 2 1 0.000019990 -0.000005747 -0.000040585 3 6 0.000357233 -0.010504871 -0.004051790 4 1 0.000021300 0.000000703 0.000027032 5 1 0.000021953 0.000115022 0.000092975 6 6 0.000716488 -0.010688981 -0.004082570 7 1 0.000103459 -0.000061507 0.000112911 8 1 0.000047974 -0.000020362 -0.000007420 9 1 -0.000013571 -0.000002999 0.000004858 10 6 -0.000631720 0.010546362 0.004107619 11 1 0.000103046 0.000177146 -0.000048682 12 6 -0.000201678 0.000029876 -0.000032931 13 1 0.000006170 0.000001177 0.000005158 14 6 -0.000460988 0.010295850 0.003968637 15 1 0.000056152 0.000079558 0.000019133 16 1 0.000017378 -0.000070320 0.000047611 ------------------------------------------------------------------- Cartesian Forces: Max 0.010688981 RMS 0.003256436 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.008388126 RMS 0.001745739 Search for a local minimum. Step number 11 out of a maximum of 69 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 7 8 9 10 11 Trust test= 9.66D-01 RLast= 1.56D-02 DXMaxT set to 7.96D-01 Eigenvalues --- 0.01358 0.01524 0.02250 0.02293 0.02321 Eigenvalues --- 0.02382 0.02426 0.02681 0.02898 0.03373 Eigenvalues --- 0.03881 0.06027 0.06256 0.11137 0.13988 Eigenvalues --- 0.15007 0.15120 0.15293 0.15579 0.15676 Eigenvalues --- 0.15861 0.16178 0.16581 0.18747 0.21222 Eigenvalues --- 0.24344 0.33357 0.33594 0.34195 0.34767 Eigenvalues --- 0.36177 0.36535 0.36584 0.36916 0.37006 Eigenvalues --- 0.40308 0.46159 0.46804 0.51065 0.55584 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.61201764D-06. Quartic linear search produced a step of -0.03196. Iteration 1 RMS(Cart)= 0.00209965 RMS(Int)= 0.00000249 Iteration 2 RMS(Cart)= 0.00000216 RMS(Int)= 0.00000039 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000039 Iteration 1 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03341 -0.00004 0.00000 -0.00005 -0.00005 2.03335 R2 2.61005 0.00026 0.00001 -0.00040 -0.00039 2.60966 R3 2.61121 0.00015 -0.00002 -0.00039 -0.00041 2.61080 R4 5.38373 0.00039 0.00026 -0.00544 -0.00518 5.37856 R5 2.02991 0.00150 0.00001 0.00003 0.00003 2.02995 R6 2.02753 -0.00038 -0.00001 -0.00008 -0.00009 2.02744 R7 4.15740 -0.00839 0.00000 0.00000 0.00000 4.15740 R8 4.74709 -0.00058 0.00000 0.00062 0.00062 4.74771 R9 4.90844 -0.00268 -0.00003 -0.00006 -0.00009 4.90835 R10 5.36788 0.00076 -0.00012 0.00417 0.00405 5.37193 R11 4.74502 0.00034 -0.00002 0.00139 0.00136 4.74638 R12 2.02784 0.00025 -0.00003 -0.00012 -0.00014 2.02770 R13 2.03019 -0.00004 0.00001 -0.00017 -0.00016 2.03003 R14 4.90883 -0.00174 -0.00009 0.00034 0.00025 4.90907 R15 4.15740 -0.00756 0.00000 0.00000 0.00000 4.15739 R16 4.75118 -0.00176 0.00015 -0.00189 -0.00174 4.74943 R17 4.74799 0.00047 0.00010 0.00072 0.00082 4.74881 R18 5.38047 -0.00251 0.00000 -0.00314 -0.00314 5.37734 R19 2.03010 0.00096 0.00001 -0.00007 -0.00005 2.03004 R20 2.02785 0.00064 -0.00003 -0.00006 -0.00008 2.02776 R21 2.61079 0.00072 0.00003 -0.00017 -0.00014 2.61065 R22 2.03336 0.00000 0.00000 -0.00002 -0.00002 2.03334 R23 2.60957 -0.00083 0.00002 0.00015 0.00017 2.60974 R24 2.02995 0.00004 0.00000 0.00007 0.00008 2.03003 R25 2.02730 0.00036 -0.00003 0.00027 0.00025 2.02754 A1 2.06144 -0.00096 -0.00001 -0.00005 -0.00006 2.06138 A2 2.06099 -0.00029 -0.00003 0.00023 0.00020 2.06119 A3 2.12913 0.00140 0.00002 -0.00052 -0.00051 2.12863 A4 2.09554 -0.00102 0.00003 -0.00059 -0.00056 2.09498 A5 2.09047 0.00011 -0.00005 0.00029 0.00024 2.09070 A6 2.00761 0.00035 0.00001 -0.00036 -0.00035 2.00726 A7 2.09090 0.00062 0.00001 -0.00042 -0.00041 2.09049 A8 2.09459 -0.00057 0.00000 0.00015 0.00015 2.09474 A9 2.00649 -0.00059 -0.00002 0.00057 0.00055 2.00703 A10 2.00635 0.00033 -0.00002 0.00063 0.00061 2.00696 A11 2.09415 -0.00054 0.00002 0.00039 0.00042 2.09457 A12 2.09091 -0.00075 0.00002 -0.00041 -0.00039 2.09052 A13 2.06093 0.00005 -0.00001 0.00011 0.00009 2.06102 A14 2.12920 -0.00024 0.00005 -0.00052 -0.00047 2.12873 A15 2.06118 0.00017 -0.00002 0.00030 0.00028 2.06146 A16 2.09485 0.00008 0.00004 0.00030 0.00034 2.09519 A17 2.09054 -0.00024 0.00000 0.00017 0.00018 2.09071 A18 2.00728 -0.00001 0.00000 0.00007 0.00007 2.00735 D1 -0.25132 -0.00167 -0.00001 -0.00060 -0.00061 -0.25193 D2 -2.92911 -0.00041 0.00002 0.00109 0.00111 -2.92800 D3 -3.12014 -0.00224 0.00007 0.00082 0.00089 -3.11925 D4 0.48525 -0.00097 0.00010 0.00250 0.00261 0.48786 D5 2.92378 -0.00183 -0.00010 0.00190 0.00181 2.92559 D6 0.25025 -0.00036 -0.00006 0.00104 0.00098 0.25123 D7 -0.49052 -0.00136 -0.00017 0.00045 0.00027 -0.49025 D8 3.11914 0.00010 -0.00014 -0.00042 -0.00056 3.11858 D9 0.25042 0.00133 -0.00008 0.00162 0.00153 0.25195 D10 3.11818 0.00124 -0.00001 0.00116 0.00115 3.11933 D11 2.92257 -0.00087 -0.00004 0.00326 0.00322 2.92578 D12 -0.49286 -0.00097 0.00002 0.00281 0.00283 -0.49003 D13 -3.12084 0.00013 0.00003 0.00258 0.00261 -3.11823 D14 0.48694 0.00053 -0.00009 0.00125 0.00116 0.48810 D15 -0.25312 0.00001 0.00010 0.00210 0.00219 -0.25093 D16 -2.92853 0.00042 -0.00002 0.00076 0.00074 -2.92778 Item Value Threshold Converged? Maximum Force 0.000268 0.000450 YES RMS Force 0.000067 0.000300 YES Maximum Displacement 0.005051 0.001800 NO RMS Displacement 0.002100 0.001200 NO Predicted change in Energy=-1.311052D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.069881 0.047737 -0.046631 2 1 0 0.055741 -0.222017 0.994914 3 6 0 1.292062 0.107134 -0.686814 4 1 0 2.199812 0.118516 -0.112556 5 1 0 1.363870 0.558107 -1.657653 6 6 0 -1.120774 0.004920 -0.746102 7 1 0 -1.183394 0.452260 -1.719404 8 1 0 -2.053039 -0.062280 -0.216606 9 1 0 -1.921561 -2.058761 -2.105649 10 6 0 -1.014522 -2.047871 -1.530166 11 1 0 -1.087490 -2.501278 -0.560359 12 6 0 0.208709 -1.988382 -2.169460 13 1 0 0.223458 -1.718054 -3.210843 14 6 0 1.398333 -1.946260 -1.469300 15 1 0 2.331261 -1.878665 -1.997580 16 1 0 1.459748 -2.392328 -0.495425 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076003 0.000000 3 C 1.380974 2.113064 0.000000 4 H 2.132126 2.437107 1.074203 0.000000 5 H 2.128445 3.058743 1.072875 1.810902 0.000000 6 C 1.381576 2.113486 2.415728 3.382392 2.703775 7 H 2.128968 3.059024 2.704299 3.760243 2.550210 8 H 2.132554 2.437263 3.382233 4.257964 3.759889 9 H 3.555662 4.110577 4.126932 5.069386 4.224070 10 C 2.787181 3.294728 3.267356 4.127323 3.530457 11 H 2.846209 2.986784 3.532997 4.227316 4.071002 12 C 2.944734 3.627217 2.786230 3.554485 2.842702 13 H 3.626823 4.467062 3.293015 4.108326 2.982256 14 C 2.786539 3.293617 2.200001 2.597387 2.511677 15 H 3.554021 4.108222 2.596428 2.749423 2.643720 16 H 2.843777 2.983721 2.512381 2.645491 3.172544 6 7 8 9 10 6 C 0.000000 7 H 1.073010 0.000000 8 H 1.074244 1.810921 0.000000 9 H 2.597770 2.645620 2.751674 0.000000 10 C 2.199999 2.512963 2.597408 1.074253 0.000000 11 H 2.513292 3.174267 2.645593 1.810917 1.073047 12 C 2.786885 2.845564 3.555139 2.132388 1.381496 13 H 3.294017 2.985613 4.109681 2.436933 2.113303 14 C 3.267418 3.532813 4.126814 3.382203 2.415761 15 H 4.126819 4.226511 5.068847 4.258005 3.382510 16 H 3.531109 4.071364 4.224516 3.759965 2.703951 11 12 13 14 15 11 H 0.000000 12 C 2.128943 0.000000 13 H 3.058936 1.075999 0.000000 14 C 2.704355 1.381016 2.113145 0.000000 15 H 3.760466 2.132324 2.437342 1.074245 0.000000 16 H 2.550393 2.128535 3.058848 1.072931 1.811036 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.440582 -0.000056 0.304778 2 1 0 1.803747 -0.000358 1.317643 3 6 0 1.070471 -1.207448 -0.254069 4 1 0 1.358388 -2.128798 0.217238 5 1 0 0.893877 -1.274106 -1.310210 6 6 0 1.070110 1.208280 -0.253279 7 1 0 0.895670 1.276104 -1.309840 8 1 0 1.357482 2.129165 0.219359 9 1 0 -1.359004 2.128420 -0.219287 10 6 0 -1.070769 1.207770 0.253306 11 1 0 -0.896709 1.275714 1.309959 12 6 0 -1.440356 -0.000697 -0.304854 13 1 0 -1.802986 -0.001031 -1.317905 14 6 0 -1.070021 -1.207991 0.254161 15 1 0 -1.356416 -2.129585 -0.217692 16 1 0 -0.894150 -1.274678 1.310476 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5622528 3.6638086 2.3302422 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.7260685995 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.615184898 A.U. after 10 cycles Convg = 0.3879D-08 -V/T = 2.0022 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000245345 -0.000082906 -0.000073899 2 1 -0.000001084 0.000027668 -0.000007834 3 6 0.000679724 -0.010411204 -0.004002148 4 1 0.000050502 -0.000005795 0.000000408 5 1 -0.000009360 0.000057524 0.000013298 6 6 0.000577483 -0.010655630 -0.004040474 7 1 0.000031216 -0.000041919 0.000064972 8 1 -0.000018693 0.000027336 -0.000000748 9 1 -0.000023980 0.000009282 0.000016618 10 6 -0.000563280 0.010592971 0.004084125 11 1 0.000036807 0.000067954 -0.000075707 12 6 -0.000138578 0.000030904 0.000038769 13 1 0.000020794 -0.000023571 0.000002189 14 6 -0.000398261 0.010484240 0.004024538 15 1 0.000007415 -0.000059184 -0.000003201 16 1 -0.000005359 -0.000017669 -0.000040906 ------------------------------------------------------------------- Cartesian Forces: Max 0.010655630 RMS 0.003261791 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.008399351 RMS 0.001744834 Search for a local minimum. Step number 12 out of a maximum of 69 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 7 8 9 10 11 12 Trust test= 1.01D+00 RLast= 1.06D-02 DXMaxT set to 7.96D-01 Eigenvalues --- 0.00959 0.01404 0.02251 0.02293 0.02339 Eigenvalues --- 0.02418 0.02452 0.02694 0.02888 0.03671 Eigenvalues --- 0.04259 0.06006 0.06305 0.11443 0.14198 Eigenvalues --- 0.14846 0.15100 0.15245 0.15556 0.15663 Eigenvalues --- 0.15980 0.16339 0.16647 0.18779 0.21384 Eigenvalues --- 0.25398 0.33373 0.33665 0.34168 0.34672 Eigenvalues --- 0.36286 0.36537 0.36584 0.36974 0.37036 Eigenvalues --- 0.40823 0.46218 0.48028 0.50114 0.59609 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-7.82452414D-07. Quartic linear search produced a step of 0.01150. Iteration 1 RMS(Cart)= 0.00107599 RMS(Int)= 0.00000067 Iteration 2 RMS(Cart)= 0.00000061 RMS(Int)= 0.00000016 Iteration 1 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03335 -0.00001 0.00000 -0.00004 -0.00004 2.03331 R2 2.60966 0.00057 0.00000 0.00025 0.00025 2.60991 R3 2.61080 0.00034 0.00000 -0.00022 -0.00022 2.61058 R4 5.37856 0.00042 -0.00006 -0.00358 -0.00364 5.37492 R5 2.02995 0.00150 0.00000 0.00011 0.00011 2.03006 R6 2.02744 -0.00031 0.00000 0.00004 0.00004 2.02748 R7 4.15740 -0.00840 0.00000 0.00000 0.00000 4.15740 R8 4.74771 -0.00062 0.00001 -0.00017 -0.00017 4.74755 R9 4.90835 -0.00266 0.00000 0.00020 0.00020 4.90855 R10 5.37193 0.00072 0.00005 0.00299 0.00304 5.37496 R11 4.74638 0.00031 0.00002 0.00091 0.00093 4.74731 R12 2.02770 0.00031 0.00000 -0.00016 -0.00016 2.02753 R13 2.03003 0.00001 0.00000 -0.00002 -0.00002 2.03001 R14 4.90907 -0.00177 0.00000 0.00050 0.00050 4.90958 R15 4.15739 -0.00755 0.00000 0.00000 0.00000 4.15739 R16 4.74943 -0.00173 -0.00002 -0.00158 -0.00160 4.74783 R17 4.74881 0.00039 0.00001 0.00000 0.00001 4.74882 R18 5.37734 -0.00238 -0.00004 -0.00165 -0.00169 5.37565 R19 2.03004 0.00099 0.00000 0.00000 -0.00001 2.03004 R20 2.02776 0.00064 0.00000 -0.00019 -0.00019 2.02757 R21 2.61065 0.00071 0.00000 -0.00007 -0.00007 2.61058 R22 2.03334 -0.00001 0.00000 -0.00003 -0.00003 2.03331 R23 2.60974 -0.00085 0.00000 0.00027 0.00027 2.61001 R24 2.03003 0.00000 0.00000 0.00003 0.00003 2.03006 R25 2.02754 0.00027 0.00000 0.00002 0.00002 2.02757 A1 2.06138 -0.00099 0.00000 -0.00003 -0.00003 2.06135 A2 2.06119 -0.00036 0.00000 -0.00002 -0.00002 2.06117 A3 2.12863 0.00152 -0.00001 0.00022 0.00021 2.12884 A4 2.09498 -0.00095 -0.00001 0.00012 0.00011 2.09509 A5 2.09070 0.00007 0.00000 -0.00014 -0.00014 2.09057 A6 2.00726 0.00034 0.00000 -0.00017 -0.00017 2.00709 A7 2.09049 0.00063 0.00000 -0.00039 -0.00039 2.09010 A8 2.09474 -0.00054 0.00000 0.00013 0.00013 2.09487 A9 2.00703 -0.00063 0.00001 0.00015 0.00016 2.00719 A10 2.00696 0.00029 0.00001 0.00024 0.00024 2.00720 A11 2.09457 -0.00056 0.00000 0.00045 0.00046 2.09503 A12 2.09052 -0.00070 0.00000 -0.00036 -0.00037 2.09015 A13 2.06102 0.00002 0.00000 0.00014 0.00014 2.06116 A14 2.12873 -0.00012 -0.00001 0.00011 0.00010 2.12883 A15 2.06146 0.00009 0.00000 -0.00004 -0.00004 2.06142 A16 2.09519 0.00002 0.00000 -0.00017 -0.00017 2.09503 A17 2.09071 -0.00027 0.00000 -0.00035 -0.00035 2.09036 A18 2.00735 0.00002 0.00000 -0.00025 -0.00025 2.00710 D1 -0.25193 -0.00161 -0.00001 0.00080 0.00079 -0.25113 D2 -2.92800 -0.00039 0.00001 0.00130 0.00132 -2.92669 D3 -3.11925 -0.00225 0.00001 0.00011 0.00012 -3.11913 D4 0.48786 -0.00104 0.00003 0.00061 0.00064 0.48850 D5 2.92559 -0.00183 0.00002 0.00037 0.00039 2.92598 D6 0.25123 -0.00037 0.00001 0.00059 0.00060 0.25183 D7 -0.49025 -0.00128 0.00000 0.00106 0.00106 -0.48918 D8 3.11858 0.00018 -0.00001 0.00128 0.00127 3.11985 D9 0.25195 0.00131 0.00002 -0.00037 -0.00035 0.25160 D10 3.11933 0.00127 0.00001 0.00046 0.00047 3.11980 D11 2.92578 -0.00095 0.00004 0.00048 0.00052 2.92630 D12 -0.49003 -0.00099 0.00003 0.00131 0.00134 -0.48869 D13 -3.11823 -0.00003 0.00003 -0.00127 -0.00124 -3.11947 D14 0.48810 0.00052 0.00001 0.00067 0.00069 0.48878 D15 -0.25093 -0.00008 0.00003 -0.00041 -0.00039 -0.25132 D16 -2.92778 0.00047 0.00001 0.00153 0.00153 -2.92625 Item Value Threshold Converged? Maximum Force 0.000169 0.000450 YES RMS Force 0.000045 0.000300 YES Maximum Displacement 0.002338 0.001800 NO RMS Displacement 0.001076 0.001200 YES Predicted change in Energy=-3.873401D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.069495 0.047399 -0.046644 2 1 0 0.054854 -0.222325 0.994878 3 6 0 1.292156 0.107180 -0.686158 4 1 0 2.199693 0.118142 -0.111450 5 1 0 1.364476 0.559271 -1.656464 6 6 0 -1.120809 0.004957 -0.746500 7 1 0 -1.182411 0.452060 -1.719881 8 1 0 -2.053384 -0.061371 -0.217460 9 1 0 -1.922029 -2.059801 -2.104667 10 6 0 -1.014550 -2.048086 -1.529900 11 1 0 -1.086429 -2.500288 -0.559561 12 6 0 0.208410 -1.988332 -2.169607 13 1 0 0.222799 -1.718934 -3.211221 14 6 0 1.398456 -1.945729 -1.469911 15 1 0 2.331114 -1.879085 -1.998817 16 1 0 1.460253 -2.392280 -0.496271 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075980 0.000000 3 C 1.381105 2.113143 0.000000 4 H 2.132357 2.437256 1.074260 0.000000 5 H 2.128500 3.058696 1.072899 1.810870 0.000000 6 C 1.381457 2.113348 2.415883 3.382578 2.704060 7 H 2.128554 3.058683 2.703887 3.759944 2.549932 8 H 2.132517 2.437281 3.382414 4.258184 3.760014 9 H 3.555548 4.109935 4.127827 5.070004 4.226292 10 C 2.786802 3.294167 3.267715 4.127457 3.531869 11 H 2.844285 2.984614 3.531654 4.225586 4.070754 12 C 2.944567 3.627165 2.786808 3.555060 2.844308 13 H 3.627393 4.467584 3.294565 4.109931 2.985115 14 C 2.786465 3.294021 2.200001 2.597491 2.512167 15 H 3.554890 4.109553 2.597645 2.751062 2.645218 16 H 2.844013 2.984523 2.512293 2.645199 3.172835 6 7 8 9 10 6 C 0.000000 7 H 1.072925 0.000000 8 H 1.074235 1.810932 0.000000 9 H 2.598037 2.646610 2.751823 0.000000 10 C 2.199999 2.512967 2.597829 1.074250 0.000000 11 H 2.512445 3.173628 2.645817 1.810969 1.072945 12 C 2.786621 2.844671 3.555246 2.132626 1.381458 13 H 3.294227 2.985285 4.109882 2.437404 2.113341 14 C 3.267291 3.531679 4.127304 3.382535 2.415920 15 H 4.127188 4.225743 5.069630 4.258296 3.382589 16 H 3.531465 4.070770 4.225698 3.759962 2.703980 11 12 13 14 15 11 H 0.000000 12 C 2.128604 0.000000 13 H 3.058740 1.075984 0.000000 14 C 2.703872 1.381158 2.113235 0.000000 15 H 3.759914 2.132364 2.437327 1.074260 0.000000 16 H 2.549757 2.128460 3.058699 1.072941 1.810915 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.440353 0.000753 0.304817 2 1 0 1.803674 0.001116 1.317601 3 6 0 1.071224 -1.207294 -0.253588 4 1 0 1.359403 -2.128311 0.218338 5 1 0 0.895724 -1.274633 -1.309891 6 6 0 1.069512 1.208588 -0.253787 7 1 0 0.894638 1.275299 -1.310260 8 1 0 1.357130 2.129872 0.217903 9 1 0 -1.359979 2.128411 -0.217810 10 6 0 -1.071144 1.207419 0.253742 11 1 0 -0.895737 1.274321 1.310135 12 6 0 -1.440416 -0.000922 -0.304806 13 1 0 -1.804046 -0.001017 -1.317483 14 6 0 -1.069521 -1.208501 0.253573 15 1 0 -1.356806 -2.129884 -0.218183 16 1 0 -0.894053 -1.275436 1.309951 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5620207 3.6638009 2.3301073 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.7228682359 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.615185245 A.U. after 9 cycles Convg = 0.5822D-08 -V/T = 2.0022 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000158154 -0.000010549 0.000002987 2 1 0.000005580 -0.000000379 0.000007949 3 6 0.000651110 -0.010483168 -0.004059364 4 1 -0.000002868 -0.000003020 -0.000001045 5 1 -0.000012622 0.000018307 0.000005450 6 6 0.000621792 -0.010548633 -0.004021686 7 1 -0.000016003 -0.000021723 0.000001451 8 1 -0.000019529 -0.000017973 -0.000006395 9 1 -0.000002895 0.000018771 0.000005000 10 6 -0.000458096 0.010604119 0.004071122 11 1 -0.000013185 -0.000004209 -0.000033450 12 6 -0.000131022 -0.000004528 -0.000001607 13 1 0.000010012 0.000005024 -0.000002822 14 6 -0.000475079 0.010422086 0.004052175 15 1 0.000000292 0.000015198 0.000006996 16 1 0.000000669 0.000010679 -0.000026759 ------------------------------------------------------------------- Cartesian Forces: Max 0.010604119 RMS 0.003256972 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.008452280 RMS 0.001748591 Search for a local minimum. Step number 13 out of a maximum of 69 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 7 8 9 10 11 12 13 Trust test= 8.95D-01 RLast= 6.57D-03 DXMaxT set to 7.96D-01 Eigenvalues --- 0.00873 0.01425 0.02254 0.02295 0.02339 Eigenvalues --- 0.02421 0.02518 0.02686 0.02958 0.03891 Eigenvalues --- 0.04694 0.05991 0.06280 0.11439 0.14148 Eigenvalues --- 0.14989 0.15104 0.15351 0.15567 0.15666 Eigenvalues --- 0.15993 0.16548 0.16843 0.18771 0.21444 Eigenvalues --- 0.25332 0.33326 0.33611 0.34100 0.34637 Eigenvalues --- 0.36261 0.36537 0.36607 0.36978 0.37048 Eigenvalues --- 0.40267 0.45116 0.47240 0.50641 0.58242 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.46936063D-07. Quartic linear search produced a step of -0.09883. Iteration 1 RMS(Cart)= 0.00022483 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000003 Iteration 1 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03331 0.00001 0.00000 0.00001 0.00001 2.03332 R2 2.60991 0.00052 -0.00002 0.00025 0.00022 2.61013 R3 2.61058 0.00037 0.00002 -0.00016 -0.00014 2.61044 R4 5.37492 0.00049 0.00036 -0.00079 -0.00043 5.37449 R5 2.03006 0.00147 -0.00001 0.00002 0.00001 2.03007 R6 2.02748 -0.00032 0.00000 0.00000 0.00000 2.02748 R7 4.15740 -0.00845 0.00000 0.00000 0.00000 4.15740 R8 4.74755 -0.00062 0.00002 0.00022 0.00024 4.74779 R9 4.90855 -0.00269 -0.00002 -0.00021 -0.00023 4.90832 R10 5.37496 0.00069 -0.00030 0.00055 0.00025 5.37522 R11 4.74731 0.00031 -0.00009 0.00063 0.00054 4.74785 R12 2.02753 0.00037 0.00002 -0.00003 -0.00002 2.02752 R13 2.03001 0.00001 0.00000 0.00003 0.00003 2.03004 R14 4.90958 -0.00178 -0.00005 -0.00066 -0.00071 4.90887 R15 4.15739 -0.00753 0.00000 0.00000 0.00000 4.15739 R16 4.74783 -0.00172 0.00016 0.00001 0.00017 4.74800 R17 4.74882 0.00040 0.00000 -0.00033 -0.00033 4.74849 R18 5.37565 -0.00238 0.00017 -0.00021 -0.00005 5.37560 R19 2.03004 0.00098 0.00000 0.00001 0.00001 2.03005 R20 2.02757 0.00069 0.00002 -0.00011 -0.00009 2.02748 R21 2.61058 0.00064 0.00001 -0.00017 -0.00016 2.61041 R22 2.03331 0.00000 0.00000 0.00000 0.00001 2.03332 R23 2.61001 -0.00092 -0.00003 0.00015 0.00013 2.61014 R24 2.03006 0.00000 0.00000 0.00000 -0.00001 2.03005 R25 2.02757 0.00027 0.00000 -0.00006 -0.00006 2.02751 A1 2.06135 -0.00098 0.00000 -0.00005 -0.00004 2.06131 A2 2.06117 -0.00033 0.00000 0.00003 0.00003 2.06120 A3 2.12884 0.00147 -0.00002 0.00003 0.00001 2.12885 A4 2.09509 -0.00100 -0.00001 0.00001 0.00000 2.09509 A5 2.09057 0.00010 0.00001 -0.00014 -0.00012 2.09044 A6 2.00709 0.00035 0.00002 -0.00001 0.00000 2.00709 A7 2.09010 0.00070 0.00004 0.00010 0.00014 2.09023 A8 2.09487 -0.00056 -0.00001 0.00019 0.00017 2.09504 A9 2.00719 -0.00065 -0.00002 0.00004 0.00003 2.00722 A10 2.00720 0.00029 -0.00002 0.00001 -0.00001 2.00719 A11 2.09503 -0.00060 -0.00005 0.00004 0.00000 2.09503 A12 2.09015 -0.00064 0.00004 0.00002 0.00006 2.09021 A13 2.06116 0.00004 -0.00001 0.00007 0.00005 2.06121 A14 2.12883 -0.00021 -0.00001 -0.00003 -0.00004 2.12878 A15 2.06142 0.00014 0.00000 -0.00008 -0.00008 2.06134 A16 2.09503 0.00003 0.00002 0.00005 0.00006 2.09509 A17 2.09036 -0.00024 0.00003 0.00000 0.00003 2.09040 A18 2.00710 0.00002 0.00002 0.00000 0.00002 2.00713 D1 -0.25113 -0.00164 -0.00008 0.00000 -0.00008 -0.25121 D2 -2.92669 -0.00041 -0.00013 0.00034 0.00021 -2.92647 D3 -3.11913 -0.00227 -0.00001 -0.00007 -0.00008 -3.11921 D4 0.48850 -0.00104 -0.00006 0.00028 0.00021 0.48872 D5 2.92598 -0.00180 -0.00004 0.00041 0.00037 2.92634 D6 0.25183 -0.00040 -0.00006 -0.00040 -0.00045 0.25137 D7 -0.48918 -0.00127 -0.00010 0.00046 0.00035 -0.48883 D8 3.11985 0.00013 -0.00013 -0.00034 -0.00047 3.11938 D9 0.25160 0.00133 0.00003 0.00002 0.00006 0.25166 D10 3.11980 0.00125 -0.00005 -0.00019 -0.00023 3.11956 D11 2.92630 -0.00091 -0.00005 0.00022 0.00016 2.92646 D12 -0.48869 -0.00099 -0.00013 0.00000 -0.00013 -0.48882 D13 -3.11947 0.00006 0.00012 0.00034 0.00047 -3.11901 D14 0.48878 0.00052 -0.00007 0.00023 0.00016 0.48895 D15 -0.25132 -0.00004 0.00004 0.00015 0.00019 -0.25112 D16 -2.92625 0.00042 -0.00015 0.00004 -0.00011 -2.92636 Item Value Threshold Converged? Maximum Force 0.000108 0.000450 YES RMS Force 0.000024 0.000300 YES Maximum Displacement 0.000774 0.001800 YES RMS Displacement 0.000225 0.001200 YES Predicted change in Energy=-7.795467D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.076 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3811 -DE/DX = 0.0005 ! ! R3 R(1,6) 1.3815 -DE/DX = 0.0004 ! ! R4 R(1,11) 2.8443 -DE/DX = 0.0005 ! ! R5 R(3,4) 1.0743 -DE/DX = 0.0015 ! ! R6 R(3,5) 1.0729 -DE/DX = -0.0003 ! ! R7 R(3,14) 2.2 -DE/DX = -0.0085 ! ! R8 R(3,16) 2.5123 -DE/DX = -0.0006 ! ! R9 R(4,14) 2.5975 -DE/DX = -0.0027 ! ! R10 R(5,12) 2.8443 -DE/DX = 0.0007 ! ! R11 R(5,14) 2.5122 -DE/DX = 0.0003 ! ! R12 R(6,7) 1.0729 -DE/DX = 0.0004 ! ! R13 R(6,8) 1.0742 -DE/DX = 0.0 ! ! R14 R(6,9) 2.598 -DE/DX = -0.0018 ! ! R15 R(6,10) 2.2 -DE/DX = -0.0075 ! ! R16 R(6,11) 2.5124 -DE/DX = -0.0017 ! ! R17 R(7,10) 2.513 -DE/DX = 0.0004 ! ! R18 R(7,12) 2.8447 -DE/DX = -0.0024 ! ! R19 R(9,10) 1.0742 -DE/DX = 0.001 ! ! R20 R(10,11) 1.0729 -DE/DX = 0.0007 ! ! R21 R(10,12) 1.3815 -DE/DX = 0.0006 ! ! R22 R(12,13) 1.076 -DE/DX = 0.0 ! ! R23 R(12,14) 1.3812 -DE/DX = -0.0009 ! ! R24 R(14,15) 1.0743 -DE/DX = 0.0 ! ! R25 R(14,16) 1.0729 -DE/DX = 0.0003 ! ! A1 A(2,1,3) 118.1066 -DE/DX = -0.001 ! ! A2 A(2,1,6) 118.0964 -DE/DX = -0.0003 ! ! A3 A(3,1,6) 121.9736 -DE/DX = 0.0015 ! ! A4 A(1,3,4) 120.0401 -DE/DX = -0.001 ! ! A5 A(1,3,5) 119.7807 -DE/DX = 0.0001 ! ! A6 A(4,3,5) 114.9975 -DE/DX = 0.0004 ! ! A7 A(1,6,7) 119.7538 -DE/DX = 0.0007 ! ! A8 A(1,6,8) 120.027 -DE/DX = -0.0006 ! ! A9 A(7,6,8) 115.0036 -DE/DX = -0.0007 ! ! A10 A(9,10,11) 115.0043 -DE/DX = 0.0003 ! ! A11 A(9,10,12) 120.0363 -DE/DX = -0.0006 ! ! A12 A(11,10,12) 119.7568 -DE/DX = -0.0006 ! ! A13 A(10,12,13) 118.0955 -DE/DX = 0.0 ! ! A14 A(10,12,14) 121.9728 -DE/DX = -0.0002 ! ! A15 A(13,12,14) 118.1104 -DE/DX = 0.0001 ! ! A16 A(12,14,15) 120.0362 -DE/DX = 0.0 ! ! A17 A(12,14,16) 119.7689 -DE/DX = -0.0002 ! ! A18 A(15,14,16) 114.9984 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) -14.3888 -DE/DX = -0.0016 ! ! D2 D(2,1,3,5) -167.6868 -DE/DX = -0.0004 ! ! D3 D(6,1,3,4) -178.713 -DE/DX = -0.0023 ! ! D4 D(6,1,3,5) 27.9891 -DE/DX = -0.001 ! ! D5 D(2,1,6,7) 167.6462 -DE/DX = -0.0018 ! ! D6 D(2,1,6,8) 14.4286 -DE/DX = -0.0004 ! ! D7 D(3,1,6,7) -28.0281 -DE/DX = -0.0013 ! ! D8 D(3,1,6,8) 178.7543 -DE/DX = 0.0001 ! ! D9 D(9,10,12,13) 14.4158 -DE/DX = 0.0013 ! ! D10 D(9,10,12,14) 178.7512 -DE/DX = 0.0012 ! ! D11 D(11,10,12,13) 167.6647 -DE/DX = -0.0009 ! ! D12 D(11,10,12,14) -27.9999 -DE/DX = -0.001 ! ! D13 D(10,12,14,15) -178.7325 -DE/DX = 0.0001 ! ! D14 D(10,12,14,16) 28.0051 -DE/DX = 0.0005 ! ! D15 D(13,12,14,15) -14.3994 -DE/DX = 0.0 ! ! D16 D(13,12,14,16) -167.6617 -DE/DX = 0.0004 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.069495 0.047399 -0.046644 2 1 0 0.054854 -0.222325 0.994878 3 6 0 1.292156 0.107180 -0.686158 4 1 0 2.199693 0.118142 -0.111450 5 1 0 1.364476 0.559271 -1.656464 6 6 0 -1.120809 0.004957 -0.746500 7 1 0 -1.182411 0.452060 -1.719881 8 1 0 -2.053384 -0.061371 -0.217460 9 1 0 -1.922029 -2.059801 -2.104667 10 6 0 -1.014550 -2.048086 -1.529900 11 1 0 -1.086429 -2.500288 -0.559561 12 6 0 0.208410 -1.988332 -2.169607 13 1 0 0.222799 -1.718934 -3.211221 14 6 0 1.398456 -1.945729 -1.469911 15 1 0 2.331114 -1.879085 -1.998817 16 1 0 1.460253 -2.392280 -0.496271 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075980 0.000000 3 C 1.381105 2.113143 0.000000 4 H 2.132357 2.437256 1.074260 0.000000 5 H 2.128500 3.058696 1.072899 1.810870 0.000000 6 C 1.381457 2.113348 2.415883 3.382578 2.704060 7 H 2.128554 3.058683 2.703887 3.759944 2.549932 8 H 2.132517 2.437281 3.382414 4.258184 3.760014 9 H 3.555548 4.109935 4.127827 5.070004 4.226292 10 C 2.786802 3.294167 3.267715 4.127457 3.531869 11 H 2.844285 2.984614 3.531654 4.225586 4.070754 12 C 2.944567 3.627165 2.786808 3.555060 2.844308 13 H 3.627393 4.467584 3.294565 4.109931 2.985115 14 C 2.786465 3.294021 2.200001 2.597491 2.512167 15 H 3.554890 4.109553 2.597645 2.751062 2.645218 16 H 2.844013 2.984523 2.512293 2.645199 3.172835 6 7 8 9 10 6 C 0.000000 7 H 1.072925 0.000000 8 H 1.074235 1.810932 0.000000 9 H 2.598037 2.646610 2.751823 0.000000 10 C 2.199999 2.512967 2.597829 1.074250 0.000000 11 H 2.512445 3.173628 2.645817 1.810969 1.072945 12 C 2.786621 2.844671 3.555246 2.132626 1.381458 13 H 3.294227 2.985285 4.109882 2.437404 2.113341 14 C 3.267291 3.531679 4.127304 3.382535 2.415920 15 H 4.127188 4.225743 5.069630 4.258296 3.382589 16 H 3.531465 4.070770 4.225698 3.759962 2.703980 11 12 13 14 15 11 H 0.000000 12 C 2.128604 0.000000 13 H 3.058740 1.075984 0.000000 14 C 2.703872 1.381158 2.113235 0.000000 15 H 3.759914 2.132364 2.437327 1.074260 0.000000 16 H 2.549757 2.128460 3.058699 1.072941 1.810915 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.440353 0.000753 0.304817 2 1 0 1.803674 0.001116 1.317601 3 6 0 1.071224 -1.207294 -0.253588 4 1 0 1.359403 -2.128311 0.218338 5 1 0 0.895724 -1.274633 -1.309891 6 6 0 1.069512 1.208588 -0.253787 7 1 0 0.894638 1.275299 -1.310260 8 1 0 1.357130 2.129872 0.217903 9 1 0 -1.359979 2.128411 -0.217810 10 6 0 -1.071144 1.207419 0.253742 11 1 0 -0.895737 1.274321 1.310135 12 6 0 -1.440416 -0.000922 -0.304806 13 1 0 -1.804046 -0.001017 -1.317483 14 6 0 -1.069521 -1.208501 0.253573 15 1 0 -1.356806 -2.129884 -0.218183 16 1 0 -0.894053 -1.275436 1.309951 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5620207 3.6638009 2.3301073 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17052 -11.16986 -11.16962 -11.16937 -11.15289 Alpha occ. eigenvalues -- -11.15287 -1.08958 -1.03947 -0.94006 -0.87944 Alpha occ. eigenvalues -- -0.75811 -0.74720 -0.65314 -0.63692 -0.60334 Alpha occ. eigenvalues -- -0.57884 -0.52961 -0.51245 -0.50423 -0.49619 Alpha occ. eigenvalues -- -0.47972 -0.30273 -0.30057 Alpha virt. eigenvalues -- 0.15806 0.16893 0.28181 0.28803 0.31316 Alpha virt. eigenvalues -- 0.31972 0.32722 0.32982 0.37698 0.38176 Alpha virt. eigenvalues -- 0.38744 0.38750 0.41747 0.53951 0.53999 Alpha virt. eigenvalues -- 0.58237 0.58632 0.87531 0.88087 0.88577 Alpha virt. eigenvalues -- 0.93205 0.98207 0.99653 1.06222 1.07157 Alpha virt. eigenvalues -- 1.07221 1.08352 1.11643 1.13244 1.18317 Alpha virt. eigenvalues -- 1.24300 1.30018 1.30331 1.31631 1.33880 Alpha virt. eigenvalues -- 1.34741 1.38112 1.40393 1.41088 1.43299 Alpha virt. eigenvalues -- 1.46197 1.51057 1.60784 1.64798 1.65625 Alpha virt. eigenvalues -- 1.75802 1.86359 1.97255 2.23382 2.26201 Alpha virt. eigenvalues -- 2.66236 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.272828 0.405894 0.441403 -0.046122 -0.051656 0.441172 2 H 0.405894 0.464210 -0.040910 -0.002140 0.002195 -0.040890 3 C 0.441403 -0.040910 5.304208 0.389723 0.397127 -0.106029 4 H -0.046122 -0.002140 0.389723 0.470932 -0.023619 0.003065 5 H -0.051656 0.002195 0.397127 -0.023619 0.469652 0.000585 6 C 0.441172 -0.040890 -0.106029 0.003065 0.000585 5.304066 7 H -0.051681 0.002195 0.000589 -0.000016 0.001813 0.397094 8 H -0.046111 -0.002139 0.003066 -0.000058 -0.000016 0.389705 9 H 0.000511 -0.000007 0.000123 0.000000 -0.000005 -0.006569 10 C -0.036276 0.000132 -0.016837 0.000123 0.000322 0.096599 11 H -0.003745 0.000266 0.000323 -0.000005 0.000002 -0.011868 12 C -0.038450 0.000026 -0.036271 0.000512 -0.003748 -0.036292 13 H 0.000026 0.000003 0.000132 -0.000007 0.000265 0.000131 14 C -0.036317 0.000131 0.096165 -0.006568 -0.011864 -0.016859 15 H 0.000513 -0.000007 -0.006566 -0.000047 -0.000247 0.000124 16 H -0.003753 0.000266 -0.011865 -0.000247 0.000525 0.000323 7 8 9 10 11 12 1 C -0.051681 -0.046111 0.000511 -0.036276 -0.003745 -0.038450 2 H 0.002195 -0.002139 -0.000007 0.000132 0.000266 0.000026 3 C 0.000589 0.003066 0.000123 -0.016837 0.000323 -0.036271 4 H -0.000016 -0.000058 0.000000 0.000123 -0.000005 0.000512 5 H 0.001813 -0.000016 -0.000005 0.000322 0.000002 -0.003748 6 C 0.397094 0.389705 -0.006569 0.096599 -0.011868 -0.036292 7 H 0.469740 -0.023617 -0.000244 -0.011846 0.000524 -0.003742 8 H -0.023617 0.470965 -0.000046 -0.006580 -0.000245 0.000512 9 H -0.000244 -0.000046 0.470927 0.389704 -0.023614 -0.046095 10 C -0.011846 -0.006580 0.389704 5.304018 0.397093 0.441158 11 H 0.000524 -0.000245 -0.023614 0.397093 0.469734 -0.051677 12 C -0.003742 0.000512 -0.046095 0.441158 -0.051677 5.272801 13 H 0.000265 -0.000007 -0.002137 -0.040894 0.002195 0.405886 14 C 0.000322 0.000124 0.003064 -0.106014 0.000592 0.441407 15 H -0.000005 0.000000 -0.000058 0.003065 -0.000016 -0.046122 16 H 0.000002 -0.000005 -0.000016 0.000583 0.001813 -0.051676 13 14 15 16 1 C 0.000026 -0.036317 0.000513 -0.003753 2 H 0.000003 0.000131 -0.000007 0.000266 3 C 0.000132 0.096165 -0.006566 -0.011865 4 H -0.000007 -0.006568 -0.000047 -0.000247 5 H 0.000265 -0.011864 -0.000247 0.000525 6 C 0.000131 -0.016859 0.000124 0.000323 7 H 0.000265 0.000322 -0.000005 0.000002 8 H -0.000007 0.000124 0.000000 -0.000005 9 H -0.002137 0.003064 -0.000058 -0.000016 10 C -0.040894 -0.106014 0.003065 0.000583 11 H 0.002195 0.000592 -0.000016 0.001813 12 C 0.405886 0.441407 -0.046122 -0.051676 13 H 0.464200 -0.040895 -0.002141 0.002195 14 C -0.040895 5.304265 0.389724 0.397131 15 H -0.002141 0.389724 0.470948 -0.023620 16 H 0.002195 0.397131 -0.023620 0.469704 Mulliken atomic charges: 1 1 C -0.248234 2 H 0.210776 3 C -0.414381 4 H 0.214474 5 H 0.218671 6 C -0.414356 7 H 0.218608 8 H 0.214454 9 H 0.214464 10 C -0.414350 11 H 0.218631 12 C -0.248229 13 H 0.210782 14 C -0.414408 15 H 0.214457 16 H 0.218641 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.037458 2 H 0.000000 3 C 0.018764 4 H 0.000000 5 H 0.000000 6 C 0.018706 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.018745 11 H 0.000000 12 C -0.037447 13 H 0.000000 14 C 0.018689 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 594.6467 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0003 Z= 0.0000 Tot= 0.0003 Quadrupole moment (field-independent basis, Debye-Ang): XX= -43.9734 YY= -35.6223 ZZ= -36.6098 XY= -0.0059 XZ= 1.9075 YZ= 0.0016 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.2383 YY= 3.1129 ZZ= 2.1254 XY= -0.0059 XZ= 1.9075 YZ= 0.0016 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0029 YYY= -0.0047 ZZZ= -0.0002 XYY= -0.0007 XXY= 0.0084 XXZ= -0.0029 XZZ= 0.0015 YZZ= -0.0014 YYZ= 0.0000 XYZ= -0.0008 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -441.8986 YYYY= -307.7462 ZZZZ= -87.0874 XXXY= -0.0425 XXXZ= 13.5803 YYYX= -0.0154 YYYZ= 0.0085 ZZZX= 2.5990 ZZZY= 0.0021 XXYY= -116.4014 XXZZ= -78.7535 YYZZ= -68.7607 XXYZ= 0.0014 YYXZ= 4.1318 ZZXY= -0.0002 N-N= 2.277228682359D+02 E-N=-9.937187199711D+02 KE= 2.311160594674D+02 Final structure in terms of initial Z-matrix: C H,1,B1 C,1,B2,2,A1 H,3,B3,1,A2,2,D1,0 H,3,B4,1,A3,2,D2,0 C,1,B5,3,A4,4,D3,0 H,6,B6,1,A5,3,D4,0 H,6,B7,1,A6,3,D5,0 H,3,B8,1,A7,6,D6,0 C,3,B9,1,A8,6,D7,0 H,10,B10,3,A9,1,D8,0 C,10,B11,3,A10,1,D9,0 H,12,B12,10,A11,3,D10,0 C,12,B13,10,A12,3,D11,0 H,14,B14,12,A13,10,D12,0 H,14,B15,12,A14,10,D13,0 Variables: B1=1.07598022 B2=1.38110489 B3=1.07425961 B4=1.07289853 B5=1.38145748 B6=1.07292453 B7=1.07423467 B8=4.12782704 B9=3.26771523 B10=1.07294505 B11=1.38145758 B12=1.07598366 B13=1.38115835 B14=1.07425979 B15=1.07294148 A1=118.10657749 A2=120.04009439 A3=119.78067036 A4=121.9735778 A5=119.75375392 A6=120.02704954 A7=56.43163518 A8=57.7298622 A9=95.26462075 A10=57.73202648 A11=118.09554162 A12=121.97278652 A13=120.03616303 A14=119.76894013 D1=-14.38882212 D2=-167.68675879 D3=-178.71299057 D4=-28.02811709 D5=178.75429878 D6=-36.47741233 D7=-48.36037176 D8=-57.90790997 D9=-179.99982749 D10=-115.98429097 D11=48.35109863 D12=-178.73254406 D13=28.00514018 1|1|UNPC-UNK|FOpt|RHF|3-21G|C6H10|PCUSER|11-Feb-2011|0||# opt=(modredu ndant,noeigen) freq hf/3-21g geom=connectivity||Title Card Required||0 ,1|C,0.0694954882,0.0473992648,-0.0466435469|H,0.0548543912,-0.2223252 764,0.994878298|C,1.2921557718,0.1071797671,-0.6861580742|H,2.19969338 77,0.1181419472,-0.1114503074|H,1.3644764973,0.5592711284,-1.656464404 |C,-1.1208088154,0.004956739,-0.7465000031|H,-1.1824111118,0.452060421 6,-1.7198809659|H,-2.0533843003,-0.061371173,-0.2174596375|H,-1.922028 8679,-2.0598009189,-2.1046671056|C,-1.0145495079,-2.0480864436,-1.5299 004314|H,-1.0864291894,-2.5002876526,-0.5595610762|C,0.2084099288,-1.9 883322644,-2.1696071631|H,0.2227991451,-1.7189340316,-3.2112205215|C,1 .3984558161,-1.9457290565,-1.4699114216|H,2.331114087,-1.8790853026,-1 .9988171391|H,1.4602531967,-2.39228036,-0.4962706081||Version=IA32W-G0 3RevE.01|State=1-A|HF=-231.6151852|RMSD=5.822e-009|RMSF=3.257e-003|The rmal=0.|Dipole=0.0001006,-0.0000052,-0.0000107|PG=C01 [X(C6H10)]||@ LET US LEARN TO DREAM, GENTLEMEN, THEN PERHAPS WE SHALL DISCOVER THE TRUTH; BUT LET US BEWARE OF PUBLISHING OUR DREAMS ABROAD BEFORE THEY HAVE BEEN SCRUTINIZED BY OUR VIGILANT INTELLECT ... LET US ALWAYS ALLOW THE FRUIT TO HANG UNTIL IT IS RIPE. UNRIPE FRUIT BRINGS EVEN THE GROWER BUT LITTLE PROFIT; IT DAMAGES THE HEALTH OF THOSE WHO CONSUME IT; IT ENDANGERS PARTICULARLY THE YOUTH WHO CANNOT YET DISTINGUISH BETWEEN RIPE AND UNRIPE FRUIT. -- KEKULE, 1890 Job cpu time: 0 days 0 hours 2 minutes 7.0 seconds. File lengths (MBytes): RWF= 16 Int= 0 D2E= 0 Chk= 7 Scr= 1 Normal termination of Gaussian 03 at Fri Feb 11 21:48:03 2011. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------ #N Geom=AllCheck Guess=Read SCRF=Check GenChk RHF/3-21G Freq ------------------------------------------------------------ 1/10=4,11=1,29=7,30=1,38=1,40=1,46=1/1,3; 2/40=1/2; 3/5=5,11=1,16=1,25=1,30=1,70=2,71=2/1,2,3; 4/5=1,7=1/1; 5/5=2,38=6/2; 8/6=4,10=90,11=11/1; 10/13=10/2; 11/6=2,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,11=1,30=1,46=1/3; 99//99; ------------------- Title Card Required ------------------- Redundant internal coordinates taken from checkpoint file: c_opt_attempt3.chk Charge = 0 Multiplicity = 1 C,0,0.0694954882,0.0473992648,-0.0466435469 H,0,0.0548543912,-0.2223252764,0.994878298 C,0,1.2921557718,0.1071797671,-0.6861580742 H,0,2.1996933877,0.1181419472,-0.1114503074 H,0,1.3644764973,0.5592711284,-1.656464404 C,0,-1.1208088154,0.004956739,-0.7465000031 H,0,-1.1824111118,0.4520604216,-1.7198809659 H,0,-2.0533843003,-0.061371173,-0.2174596375 H,0,-1.9220288679,-2.0598009189,-2.1046671056 C,0,-1.0145495079,-2.0480864436,-1.5299004314 H,0,-1.0864291894,-2.5002876526,-0.5595610762 C,0,0.2084099288,-1.9883322644,-2.1696071631 H,0,0.2227991451,-1.7189340316,-3.2112205215 C,0,1.3984558161,-1.9457290565,-1.4699114216 H,0,2.331114087,-1.8790853026,-1.9988171391 H,0,1.4602531967,-2.39228036,-0.4962706081 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.076 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.3811 calculate D2E/DX2 analytically ! ! R3 R(1,6) 1.3815 calculate D2E/DX2 analytically ! ! R4 R(1,11) 2.8443 calculate D2E/DX2 analytically ! ! R5 R(3,4) 1.0743 calculate D2E/DX2 analytically ! ! R6 R(3,5) 1.0729 calculate D2E/DX2 analytically ! ! R7 R(3,14) 2.2 frozen, calculate D2E/DX2 analyt! ! R8 R(3,16) 2.5123 calculate D2E/DX2 analytically ! ! R9 R(4,14) 2.5975 calculate D2E/DX2 analytically ! ! R10 R(5,12) 2.8443 calculate D2E/DX2 analytically ! ! R11 R(5,14) 2.5122 calculate D2E/DX2 analytically ! ! R12 R(6,7) 1.0729 calculate D2E/DX2 analytically ! ! R13 R(6,8) 1.0742 calculate D2E/DX2 analytically ! ! R14 R(6,9) 2.598 calculate D2E/DX2 analytically ! ! R15 R(6,10) 2.2 frozen, calculate D2E/DX2 analyt! ! R16 R(6,11) 2.5124 calculate D2E/DX2 analytically ! ! R17 R(7,10) 2.513 calculate D2E/DX2 analytically ! ! R18 R(7,12) 2.8447 calculate D2E/DX2 analytically ! ! R19 R(9,10) 1.0742 calculate D2E/DX2 analytically ! ! R20 R(10,11) 1.0729 calculate D2E/DX2 analytically ! ! R21 R(10,12) 1.3815 calculate D2E/DX2 analytically ! ! R22 R(12,13) 1.076 calculate D2E/DX2 analytically ! ! R23 R(12,14) 1.3812 calculate D2E/DX2 analytically ! ! R24 R(14,15) 1.0743 calculate D2E/DX2 analytically ! ! R25 R(14,16) 1.0729 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 118.1066 calculate D2E/DX2 analytically ! ! A2 A(2,1,6) 118.0964 calculate D2E/DX2 analytically ! ! A3 A(3,1,6) 121.9736 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 120.0401 calculate D2E/DX2 analytically ! ! A5 A(1,3,5) 119.7807 calculate D2E/DX2 analytically ! ! A6 A(4,3,5) 114.9975 calculate D2E/DX2 analytically ! ! A7 A(1,6,7) 119.7538 calculate D2E/DX2 analytically ! ! A8 A(1,6,8) 120.027 calculate D2E/DX2 analytically ! ! A9 A(7,6,8) 115.0036 calculate D2E/DX2 analytically ! ! A10 A(9,10,11) 115.0043 calculate D2E/DX2 analytically ! ! A11 A(9,10,12) 120.0363 calculate D2E/DX2 analytically ! ! A12 A(11,10,12) 119.7568 calculate D2E/DX2 analytically ! ! A13 A(10,12,13) 118.0955 calculate D2E/DX2 analytically ! ! A14 A(10,12,14) 121.9728 calculate D2E/DX2 analytically ! ! A15 A(13,12,14) 118.1104 calculate D2E/DX2 analytically ! ! A16 A(12,14,15) 120.0362 calculate D2E/DX2 analytically ! ! A17 A(12,14,16) 119.7689 calculate D2E/DX2 analytically ! ! A18 A(15,14,16) 114.9984 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) -14.3888 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,5) -167.6868 calculate D2E/DX2 analytically ! ! D3 D(6,1,3,4) -178.713 calculate D2E/DX2 analytically ! ! D4 D(6,1,3,5) 27.9891 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,7) 167.6462 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,8) 14.4286 calculate D2E/DX2 analytically ! ! D7 D(3,1,6,7) -28.0281 calculate D2E/DX2 analytically ! ! D8 D(3,1,6,8) 178.7543 calculate D2E/DX2 analytically ! ! D9 D(9,10,12,13) 14.4158 calculate D2E/DX2 analytically ! ! D10 D(9,10,12,14) 178.7512 calculate D2E/DX2 analytically ! ! D11 D(11,10,12,13) 167.6647 calculate D2E/DX2 analytically ! ! D12 D(11,10,12,14) -27.9999 calculate D2E/DX2 analytically ! ! D13 D(10,12,14,15) -178.7325 calculate D2E/DX2 analytically ! ! D14 D(10,12,14,16) 28.0051 calculate D2E/DX2 analytically ! ! D15 D(13,12,14,15) -14.3994 calculate D2E/DX2 analytically ! ! D16 D(13,12,14,16) -167.6617 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.069495 0.047399 -0.046644 2 1 0 0.054854 -0.222325 0.994878 3 6 0 1.292156 0.107180 -0.686158 4 1 0 2.199693 0.118142 -0.111450 5 1 0 1.364476 0.559271 -1.656464 6 6 0 -1.120809 0.004957 -0.746500 7 1 0 -1.182411 0.452060 -1.719881 8 1 0 -2.053384 -0.061371 -0.217460 9 1 0 -1.922029 -2.059801 -2.104667 10 6 0 -1.014550 -2.048086 -1.529900 11 1 0 -1.086429 -2.500288 -0.559561 12 6 0 0.208410 -1.988332 -2.169607 13 1 0 0.222799 -1.718934 -3.211221 14 6 0 1.398456 -1.945729 -1.469911 15 1 0 2.331114 -1.879085 -1.998817 16 1 0 1.460253 -2.392280 -0.496271 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075980 0.000000 3 C 1.381105 2.113143 0.000000 4 H 2.132357 2.437256 1.074260 0.000000 5 H 2.128500 3.058696 1.072899 1.810870 0.000000 6 C 1.381457 2.113348 2.415883 3.382578 2.704060 7 H 2.128554 3.058683 2.703887 3.759944 2.549932 8 H 2.132517 2.437281 3.382414 4.258184 3.760014 9 H 3.555548 4.109935 4.127827 5.070004 4.226292 10 C 2.786802 3.294167 3.267715 4.127457 3.531869 11 H 2.844285 2.984614 3.531654 4.225586 4.070754 12 C 2.944567 3.627165 2.786808 3.555060 2.844308 13 H 3.627393 4.467584 3.294565 4.109931 2.985115 14 C 2.786465 3.294021 2.200001 2.597491 2.512167 15 H 3.554890 4.109553 2.597645 2.751062 2.645218 16 H 2.844013 2.984523 2.512293 2.645199 3.172835 6 7 8 9 10 6 C 0.000000 7 H 1.072925 0.000000 8 H 1.074235 1.810932 0.000000 9 H 2.598037 2.646610 2.751823 0.000000 10 C 2.199999 2.512967 2.597829 1.074250 0.000000 11 H 2.512445 3.173628 2.645817 1.810969 1.072945 12 C 2.786621 2.844671 3.555246 2.132626 1.381458 13 H 3.294227 2.985285 4.109882 2.437404 2.113341 14 C 3.267291 3.531679 4.127304 3.382535 2.415920 15 H 4.127188 4.225743 5.069630 4.258296 3.382589 16 H 3.531465 4.070770 4.225698 3.759962 2.703980 11 12 13 14 15 11 H 0.000000 12 C 2.128604 0.000000 13 H 3.058740 1.075984 0.000000 14 C 2.703872 1.381158 2.113235 0.000000 15 H 3.759914 2.132364 2.437327 1.074260 0.000000 16 H 2.549757 2.128460 3.058699 1.072941 1.810915 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.440353 0.000753 0.304817 2 1 0 1.803674 0.001116 1.317601 3 6 0 1.071224 -1.207294 -0.253588 4 1 0 1.359403 -2.128311 0.218338 5 1 0 0.895724 -1.274633 -1.309891 6 6 0 1.069512 1.208588 -0.253787 7 1 0 0.894638 1.275299 -1.310260 8 1 0 1.357130 2.129872 0.217903 9 1 0 -1.359979 2.128411 -0.217810 10 6 0 -1.071144 1.207419 0.253742 11 1 0 -0.895737 1.274321 1.310135 12 6 0 -1.440416 -0.000922 -0.304806 13 1 0 -1.804046 -0.001017 -1.317483 14 6 0 -1.069521 -1.208501 0.253573 15 1 0 -1.356806 -2.129884 -0.218183 16 1 0 -0.894053 -1.275436 1.309951 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5620207 3.6638009 2.3301073 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.7228682359 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the checkpoint file: c_opt_attempt3.chk Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.615185245 A.U. after 1 cycles Convg = 0.1303D-08 -V/T = 2.0022 S**2 = 0.0000 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Store integrals in memory, NReq= 4652182. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 2 vectors were produced by pass 9. 1 vectors were produced by pass 10. Inv2: IOpt= 1 Iter= 1 AM= 8.51D-16 Conv= 1.00D-12. Inverted reduced A of dimension 30 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. FoFDir/FoFCou used for L=0 through L=1. DoAtom=TTTTTTTTTTTTTTTT Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Store integrals in memory, NReq= 4652374. There are 51 degrees of freedom in the 1st order CPHF. 48 vectors were produced by pass 0. AX will form 48 AO Fock derivatives at one time. 48 vectors were produced by pass 1. 48 vectors were produced by pass 2. 48 vectors were produced by pass 3. 48 vectors were produced by pass 4. 48 vectors were produced by pass 5. 28 vectors were produced by pass 6. 3 vectors were produced by pass 7. Inv2: IOpt= 1 Iter= 1 AM= 3.02D-15 Conv= 1.00D-12. Inverted reduced A of dimension 319 with in-core refinement. Isotropic polarizability for W= 0.000000 64.67 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17052 -11.16986 -11.16962 -11.16937 -11.15289 Alpha occ. eigenvalues -- -11.15287 -1.08958 -1.03947 -0.94006 -0.87944 Alpha occ. eigenvalues -- -0.75811 -0.74720 -0.65314 -0.63692 -0.60334 Alpha occ. eigenvalues -- -0.57884 -0.52961 -0.51245 -0.50423 -0.49619 Alpha occ. eigenvalues -- -0.47972 -0.30273 -0.30057 Alpha virt. eigenvalues -- 0.15806 0.16893 0.28181 0.28803 0.31316 Alpha virt. eigenvalues -- 0.31972 0.32722 0.32982 0.37698 0.38176 Alpha virt. eigenvalues -- 0.38744 0.38750 0.41747 0.53951 0.53999 Alpha virt. eigenvalues -- 0.58237 0.58632 0.87531 0.88087 0.88577 Alpha virt. eigenvalues -- 0.93205 0.98207 0.99653 1.06222 1.07157 Alpha virt. eigenvalues -- 1.07221 1.08352 1.11643 1.13244 1.18317 Alpha virt. eigenvalues -- 1.24300 1.30018 1.30331 1.31631 1.33880 Alpha virt. eigenvalues -- 1.34741 1.38112 1.40393 1.41088 1.43299 Alpha virt. eigenvalues -- 1.46197 1.51057 1.60784 1.64798 1.65625 Alpha virt. eigenvalues -- 1.75802 1.86359 1.97255 2.23382 2.26201 Alpha virt. eigenvalues -- 2.66236 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.272828 0.405894 0.441403 -0.046122 -0.051656 0.441172 2 H 0.405894 0.464210 -0.040910 -0.002140 0.002195 -0.040890 3 C 0.441403 -0.040910 5.304208 0.389723 0.397127 -0.106029 4 H -0.046122 -0.002140 0.389723 0.470932 -0.023619 0.003065 5 H -0.051656 0.002195 0.397127 -0.023619 0.469652 0.000585 6 C 0.441172 -0.040890 -0.106029 0.003065 0.000585 5.304066 7 H -0.051681 0.002195 0.000589 -0.000016 0.001813 0.397094 8 H -0.046111 -0.002139 0.003066 -0.000058 -0.000016 0.389705 9 H 0.000511 -0.000007 0.000123 0.000000 -0.000005 -0.006569 10 C -0.036276 0.000132 -0.016837 0.000123 0.000322 0.096599 11 H -0.003745 0.000266 0.000323 -0.000005 0.000002 -0.011868 12 C -0.038450 0.000026 -0.036271 0.000512 -0.003748 -0.036292 13 H 0.000026 0.000003 0.000132 -0.000007 0.000265 0.000131 14 C -0.036317 0.000131 0.096165 -0.006568 -0.011864 -0.016859 15 H 0.000513 -0.000007 -0.006566 -0.000047 -0.000247 0.000124 16 H -0.003753 0.000266 -0.011865 -0.000247 0.000525 0.000323 7 8 9 10 11 12 1 C -0.051681 -0.046111 0.000511 -0.036276 -0.003745 -0.038450 2 H 0.002195 -0.002139 -0.000007 0.000132 0.000266 0.000026 3 C 0.000589 0.003066 0.000123 -0.016837 0.000323 -0.036271 4 H -0.000016 -0.000058 0.000000 0.000123 -0.000005 0.000512 5 H 0.001813 -0.000016 -0.000005 0.000322 0.000002 -0.003748 6 C 0.397094 0.389705 -0.006569 0.096599 -0.011868 -0.036292 7 H 0.469740 -0.023617 -0.000244 -0.011846 0.000524 -0.003742 8 H -0.023617 0.470965 -0.000046 -0.006580 -0.000245 0.000512 9 H -0.000244 -0.000046 0.470927 0.389704 -0.023614 -0.046095 10 C -0.011846 -0.006580 0.389704 5.304018 0.397093 0.441158 11 H 0.000524 -0.000245 -0.023614 0.397093 0.469734 -0.051677 12 C -0.003742 0.000512 -0.046095 0.441158 -0.051677 5.272801 13 H 0.000265 -0.000007 -0.002137 -0.040894 0.002195 0.405886 14 C 0.000322 0.000124 0.003064 -0.106014 0.000592 0.441407 15 H -0.000005 0.000000 -0.000058 0.003065 -0.000016 -0.046122 16 H 0.000002 -0.000005 -0.000016 0.000583 0.001813 -0.051676 13 14 15 16 1 C 0.000026 -0.036317 0.000513 -0.003753 2 H 0.000003 0.000131 -0.000007 0.000266 3 C 0.000132 0.096165 -0.006566 -0.011865 4 H -0.000007 -0.006568 -0.000047 -0.000247 5 H 0.000265 -0.011864 -0.000247 0.000525 6 C 0.000131 -0.016859 0.000124 0.000323 7 H 0.000265 0.000322 -0.000005 0.000002 8 H -0.000007 0.000124 0.000000 -0.000005 9 H -0.002137 0.003064 -0.000058 -0.000016 10 C -0.040894 -0.106014 0.003065 0.000583 11 H 0.002195 0.000592 -0.000016 0.001813 12 C 0.405886 0.441407 -0.046122 -0.051676 13 H 0.464200 -0.040895 -0.002141 0.002195 14 C -0.040895 5.304265 0.389724 0.397131 15 H -0.002141 0.389724 0.470948 -0.023620 16 H 0.002195 0.397131 -0.023620 0.469704 Mulliken atomic charges: 1 1 C -0.248234 2 H 0.210776 3 C -0.414381 4 H 0.214474 5 H 0.218671 6 C -0.414356 7 H 0.218608 8 H 0.214454 9 H 0.214464 10 C -0.414350 11 H 0.218631 12 C -0.248229 13 H 0.210782 14 C -0.414408 15 H 0.214457 16 H 0.218641 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.037458 2 H 0.000000 3 C 0.018764 4 H 0.000000 5 H 0.000000 6 C 0.018706 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.018745 11 H 0.000000 12 C -0.037447 13 H 0.000000 14 C 0.018689 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.165049 2 H 0.022979 3 C 0.067927 4 H 0.009260 5 H -0.006096 6 C 0.068120 7 H -0.006241 8 H 0.009120 9 H 0.009160 10 C 0.068115 11 H -0.006203 12 C -0.165010 13 H 0.022980 14 C 0.067859 15 H 0.009235 16 H -0.006154 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.142070 2 H 0.000000 3 C 0.071091 4 H 0.000000 5 H 0.000000 6 C 0.070998 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.071072 11 H 0.000000 12 C -0.142031 13 H 0.000000 14 C 0.070939 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 594.6467 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0003 Z= 0.0000 Tot= 0.0003 Quadrupole moment (field-independent basis, Debye-Ang): XX= -43.9734 YY= -35.6223 ZZ= -36.6098 XY= -0.0059 XZ= 1.9075 YZ= 0.0016 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.2383 YY= 3.1129 ZZ= 2.1254 XY= -0.0059 XZ= 1.9075 YZ= 0.0016 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0029 YYY= -0.0047 ZZZ= -0.0002 XYY= -0.0007 XXY= 0.0084 XXZ= -0.0029 XZZ= 0.0015 YZZ= -0.0014 YYZ= 0.0000 XYZ= -0.0008 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -441.8986 YYYY= -307.7462 ZZZZ= -87.0874 XXXY= -0.0425 XXXZ= 13.5803 YYYX= -0.0154 YYYZ= 0.0085 ZZZX= 2.5990 ZZZY= 0.0021 XXYY= -116.4014 XXZZ= -78.7535 YYZZ= -68.7607 XXYZ= 0.0014 YYXZ= 4.1318 ZZXY= -0.0002 N-N= 2.277228682359D+02 E-N=-9.937187199037D+02 KE= 2.311160594442D+02 Exact polarizability: 68.593 -0.008 74.375 1.943 0.002 51.047 Approx polarizability: 64.190 -0.011 74.055 4.852 0.004 46.314 Full mass-weighted force constant matrix: Low frequencies --- -765.1281 -1.9338 0.0008 0.0008 0.0010 57.0280 Low frequencies --- 70.6097 202.0334 304.9618 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 5.0499114 2.2677001 0.4700740 Diagonal vibrational hyperpolarizability: 0.0381992 0.1013422 -0.0041653 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -765.1281 202.0333 304.9517 Red. masses -- 10.1342 2.3034 6.3201 Frc consts -- 3.4955 0.0554 0.3463 IR Inten -- 0.2703 1.4050 0.0000 Raman Activ -- 0.0005 0.0000 73.8029 Depolar (P) -- 0.1842 0.3525 0.2386 Depolar (U) -- 0.3111 0.5212 0.3853 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.13 0.00 0.00 0.06 0.00 0.19 0.00 -0.01 2 1 0.00 -0.05 0.00 0.00 0.22 0.00 0.22 0.00 -0.02 3 6 0.44 0.06 -0.06 0.04 -0.03 0.16 0.32 -0.01 -0.04 4 1 0.04 -0.01 0.03 0.02 0.05 0.33 0.27 -0.01 -0.01 5 1 -0.18 0.04 0.06 0.15 -0.20 0.15 0.18 0.00 -0.01 6 6 -0.44 0.06 0.06 -0.04 -0.03 -0.16 0.32 0.01 -0.04 7 1 0.18 0.04 -0.06 -0.15 -0.20 -0.15 0.18 0.00 -0.01 8 1 -0.04 -0.01 -0.03 -0.02 0.05 -0.33 0.27 0.01 -0.01 9 1 0.04 -0.01 0.03 0.02 0.05 0.33 -0.27 0.01 0.01 10 6 0.44 0.06 -0.06 0.04 -0.03 0.16 -0.32 0.01 0.04 11 1 -0.18 0.04 0.06 0.15 -0.20 0.15 -0.18 0.00 0.01 12 6 0.00 -0.13 0.00 0.00 0.06 0.00 -0.19 0.00 0.01 13 1 0.00 -0.05 0.00 0.00 0.22 0.00 -0.22 0.00 0.02 14 6 -0.44 0.06 0.06 -0.04 -0.03 -0.16 -0.32 -0.01 0.04 15 1 -0.04 -0.01 -0.03 -0.02 0.05 -0.33 -0.27 -0.01 0.01 16 1 0.18 0.04 -0.06 -0.15 -0.20 -0.15 -0.18 0.00 0.01 4 5 6 A A A Frequencies -- 378.0484 408.3568 496.4853 Red. masses -- 4.3108 1.9206 1.8450 Frc consts -- 0.3630 0.1887 0.2680 IR Inten -- 0.0000 5.1505 0.0001 Raman Activ -- 25.2988 0.0000 7.5870 Depolar (P) -- 0.7500 0.6523 0.7423 Depolar (U) -- 0.8571 0.7895 0.8521 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.12 0.00 0.12 0.00 -0.11 0.02 0.00 -0.12 2 1 0.00 0.10 0.00 0.45 0.00 -0.23 0.13 0.00 -0.15 3 6 -0.20 0.16 0.03 -0.06 -0.03 0.05 -0.01 -0.09 0.07 4 1 -0.20 0.13 -0.03 0.03 0.01 0.08 0.04 0.03 0.28 5 1 -0.26 0.21 0.04 -0.25 -0.14 0.09 -0.01 -0.35 0.08 6 6 0.20 0.16 -0.03 -0.06 0.03 0.05 -0.01 0.09 0.07 7 1 0.26 0.21 -0.04 -0.25 0.14 0.09 -0.01 0.35 0.08 8 1 0.20 0.13 0.03 0.03 -0.01 0.08 0.04 -0.03 0.28 9 1 0.20 -0.13 0.03 0.03 0.01 0.08 -0.04 -0.03 -0.28 10 6 0.20 -0.16 -0.03 -0.06 -0.03 0.05 0.01 0.09 -0.07 11 1 0.26 -0.21 -0.04 -0.25 -0.14 0.09 0.01 0.35 -0.08 12 6 0.00 -0.12 0.00 0.12 0.00 -0.11 -0.02 0.00 0.12 13 1 0.00 -0.10 0.00 0.45 0.00 -0.23 -0.13 0.00 0.15 14 6 -0.20 -0.16 0.03 -0.06 0.03 0.05 0.01 -0.09 -0.07 15 1 -0.20 -0.13 -0.03 0.03 -0.01 0.08 -0.04 0.03 -0.28 16 1 -0.26 -0.21 0.04 -0.25 0.14 0.09 0.01 -0.35 -0.08 7 8 9 A A A Frequencies -- 502.8559 521.3774 842.8885 Red. masses -- 1.6708 2.4452 1.1580 Frc consts -- 0.2489 0.3916 0.4847 IR Inten -- 3.7569 0.0000 23.3557 Raman Activ -- 0.0007 34.0898 0.0038 Depolar (P) -- 0.7317 0.5568 0.7381 Depolar (U) -- 0.8450 0.7153 0.8493 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.00 0.09 0.21 0.00 0.03 -0.03 -0.05 0.00 2 1 0.24 0.00 0.02 0.55 0.00 -0.09 0.05 -0.08 -0.03 3 6 -0.04 0.08 -0.02 -0.06 0.05 0.07 -0.01 0.03 0.02 4 1 -0.01 -0.04 -0.27 -0.03 -0.01 -0.06 -0.32 -0.02 0.11 5 1 -0.15 0.33 -0.02 -0.17 0.14 0.09 -0.25 0.00 0.07 6 6 -0.04 -0.08 -0.02 -0.06 -0.05 0.07 0.02 0.04 -0.01 7 1 -0.15 -0.33 -0.02 -0.17 -0.14 0.09 0.18 -0.01 -0.05 8 1 -0.01 0.04 -0.27 -0.03 0.01 -0.06 0.49 -0.03 -0.16 9 1 -0.01 -0.04 -0.27 0.03 0.01 0.06 -0.33 -0.02 0.11 10 6 -0.04 0.08 -0.02 0.06 -0.05 -0.07 -0.01 0.03 0.02 11 1 -0.15 0.33 -0.02 0.17 -0.14 -0.09 -0.24 0.00 0.06 12 6 0.08 0.00 0.09 -0.21 0.00 -0.03 -0.02 -0.05 0.00 13 1 0.24 0.00 0.02 -0.55 0.00 0.09 0.04 -0.08 -0.02 14 6 -0.04 -0.08 -0.02 0.06 0.05 -0.07 0.02 0.04 -0.02 15 1 -0.01 0.04 -0.27 0.03 -0.01 0.06 0.48 -0.03 -0.16 16 1 -0.15 -0.33 -0.02 0.17 0.14 -0.09 0.18 -0.01 -0.05 10 11 12 A A A Frequencies -- 843.0864 846.3458 870.3514 Red. masses -- 1.4338 1.3498 1.0879 Frc consts -- 0.6004 0.5696 0.4856 IR Inten -- 61.8609 0.0068 0.0002 Raman Activ -- 0.0001 12.6348 0.5307 Depolar (P) -- 0.7491 0.7182 0.7500 Depolar (U) -- 0.8565 0.8360 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.12 0.01 0.01 0.11 0.00 -0.04 0.00 -0.01 0.00 2 1 0.23 0.02 -0.12 -0.32 0.00 0.12 0.00 0.03 0.00 3 6 0.04 -0.03 0.00 -0.01 0.03 -0.02 0.01 -0.02 0.03 4 1 0.49 0.02 -0.16 -0.37 0.01 0.15 0.26 -0.07 -0.22 5 1 -0.10 0.03 0.02 0.17 -0.04 -0.05 -0.32 0.14 0.08 6 6 0.03 0.01 0.01 -0.01 -0.03 -0.02 -0.01 -0.02 -0.03 7 1 -0.21 -0.03 0.05 0.18 0.04 -0.05 0.32 0.14 -0.08 8 1 0.28 -0.01 -0.09 -0.35 -0.01 0.14 -0.26 -0.07 0.22 9 1 0.49 0.02 -0.16 0.35 -0.01 -0.14 -0.26 0.07 0.22 10 6 0.04 -0.03 0.00 0.01 -0.03 0.02 -0.01 0.02 -0.03 11 1 -0.10 0.03 0.02 -0.18 0.04 0.05 0.32 -0.14 -0.08 12 6 -0.12 0.01 0.01 -0.11 0.00 0.04 0.00 0.01 0.00 13 1 0.23 0.02 -0.12 0.32 0.00 -0.12 0.00 -0.03 0.00 14 6 0.03 0.01 0.01 0.01 0.03 0.02 0.01 0.02 0.03 15 1 0.28 -0.01 -0.09 0.37 0.01 -0.15 0.26 0.07 -0.22 16 1 -0.21 -0.03 0.05 -0.17 -0.04 0.05 -0.32 -0.14 0.08 13 14 15 A A A Frequencies -- 968.4736 1082.9423 1085.6004 Red. masses -- 1.1946 1.0933 1.0643 Frc consts -- 0.6602 0.7554 0.7390 IR Inten -- 10.1856 0.0002 0.4064 Raman Activ -- 0.0000 2.3753 0.0006 Depolar (P) -- 0.7010 0.7500 0.7455 Depolar (U) -- 0.8242 0.8571 0.8542 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 1 0.00 -0.11 0.00 0.00 -0.25 0.00 0.00 0.21 0.00 3 6 0.01 0.01 -0.06 -0.02 0.02 -0.04 0.01 -0.02 0.03 4 1 -0.17 0.08 0.18 0.22 0.18 0.16 -0.19 -0.17 -0.15 5 1 0.36 -0.17 -0.12 -0.18 -0.30 0.01 0.24 0.28 -0.03 6 6 -0.01 0.01 0.06 0.02 0.01 0.04 -0.01 -0.02 -0.03 7 1 -0.36 -0.17 0.12 0.18 -0.29 -0.01 -0.24 0.28 0.03 8 1 0.17 0.08 -0.18 -0.22 0.18 -0.15 0.19 -0.16 0.15 9 1 -0.17 0.08 0.18 -0.21 -0.18 -0.15 -0.20 -0.17 -0.15 10 6 0.01 0.01 -0.06 0.01 -0.01 0.04 0.01 -0.02 0.03 11 1 0.36 -0.17 -0.12 0.17 0.29 -0.01 0.24 0.28 -0.03 12 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 -0.12 0.00 0.00 0.25 0.00 0.00 0.22 0.00 14 6 -0.01 0.01 0.06 -0.01 -0.01 -0.04 -0.01 -0.02 -0.03 15 1 0.17 0.08 -0.18 0.21 -0.18 0.15 0.20 -0.17 0.15 16 1 -0.36 -0.17 0.12 -0.17 0.29 0.01 -0.24 0.28 0.03 16 17 18 A A A Frequencies -- 1098.2762 1107.4205 1127.2224 Red. masses -- 1.5777 1.2898 1.3786 Frc consts -- 1.1213 0.9319 1.0321 IR Inten -- 0.0004 62.9303 0.0001 Raman Activ -- 19.5257 0.0001 33.8584 Depolar (P) -- 0.7500 0.6037 0.1650 Depolar (U) -- 0.8571 0.7529 0.2833 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.00 0.01 -0.05 0.00 0.02 0.00 0.00 0.03 2 1 0.32 0.00 -0.15 0.45 0.00 -0.17 -0.07 0.00 0.06 3 6 0.05 0.08 -0.02 -0.01 0.07 -0.01 0.03 -0.08 0.00 4 1 -0.26 0.12 0.23 -0.04 0.16 0.18 -0.27 -0.23 -0.10 5 1 -0.19 -0.07 0.04 0.25 -0.07 -0.05 -0.31 0.04 0.05 6 6 0.05 -0.08 -0.02 -0.01 -0.07 -0.01 0.03 0.08 0.00 7 1 -0.19 0.07 0.04 0.25 0.07 -0.05 -0.31 -0.04 0.05 8 1 -0.26 -0.12 0.23 -0.04 -0.16 0.18 -0.27 0.23 -0.10 9 1 0.26 -0.12 -0.23 -0.04 0.16 0.18 0.27 0.23 0.10 10 6 -0.05 -0.08 0.02 -0.01 0.07 -0.01 -0.03 0.08 0.00 11 1 0.19 0.07 -0.04 0.25 -0.07 -0.05 0.31 -0.04 -0.05 12 6 0.09 0.00 -0.01 -0.05 0.00 0.02 0.00 0.00 -0.03 13 1 -0.33 0.00 0.15 0.45 0.00 -0.17 0.07 0.00 -0.06 14 6 -0.05 0.08 0.02 -0.01 -0.07 -0.01 -0.03 -0.08 0.00 15 1 0.26 0.12 -0.23 -0.04 -0.16 0.18 0.27 -0.23 0.10 16 1 0.19 -0.07 -0.04 0.25 0.07 -0.05 0.31 0.04 -0.05 19 20 21 A A A Frequencies -- 1139.7562 1173.5030 1184.3328 Red. masses -- 1.5597 1.2463 1.2041 Frc consts -- 1.1937 1.0112 0.9951 IR Inten -- 4.1275 0.0001 0.0000 Raman Activ -- 0.0000 9.8098 9.7324 Depolar (P) -- 0.4172 0.7500 0.3825 Depolar (U) -- 0.5887 0.8571 0.5533 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.00 -0.06 0.00 -0.01 0.00 -0.03 0.00 0.04 2 1 -0.38 0.00 0.09 0.00 0.02 0.00 0.42 0.00 -0.12 3 6 -0.03 0.09 0.02 -0.07 -0.01 0.02 -0.01 -0.05 -0.02 4 1 0.32 0.23 0.07 0.34 0.05 -0.10 -0.16 -0.11 -0.04 5 1 0.01 -0.02 0.03 0.33 0.03 -0.06 0.33 0.01 -0.09 6 6 -0.03 -0.09 0.02 0.07 -0.01 -0.02 -0.01 0.05 -0.02 7 1 0.01 0.02 0.03 -0.33 0.03 0.06 0.33 -0.01 -0.09 8 1 0.32 -0.23 0.07 -0.34 0.05 0.10 -0.16 0.11 -0.04 9 1 0.32 0.23 0.07 -0.34 -0.05 0.10 0.16 0.11 0.04 10 6 -0.03 0.09 0.02 0.07 0.01 -0.02 0.01 0.05 0.02 11 1 0.01 -0.02 0.03 -0.33 -0.03 0.06 -0.32 -0.01 0.09 12 6 0.04 0.00 -0.06 0.00 0.01 0.00 0.03 0.00 -0.04 13 1 -0.38 0.00 0.09 0.00 -0.02 0.00 -0.41 0.00 0.12 14 6 -0.03 -0.09 0.02 -0.07 0.01 0.02 0.01 -0.05 0.02 15 1 0.32 -0.23 0.07 0.34 -0.05 -0.10 0.16 -0.11 0.04 16 1 0.01 0.02 0.03 0.33 -0.03 -0.06 -0.32 0.01 0.09 22 23 24 A A A Frequencies -- 1194.2200 1370.5107 1397.7024 Red. masses -- 1.4360 1.5251 2.0621 Frc consts -- 1.2066 1.6878 2.3735 IR Inten -- 2.5404 2.7397 0.0001 Raman Activ -- 0.0001 0.0006 16.4081 Depolar (P) -- 0.5340 0.2111 0.1037 Depolar (U) -- 0.6962 0.3486 0.1879 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.00 0.00 0.00 0.10 0.00 0.07 0.00 0.16 2 1 -0.04 0.00 0.00 0.00 0.54 0.00 0.04 0.01 0.18 3 6 0.07 0.06 -0.02 0.01 -0.05 -0.06 -0.03 -0.02 -0.09 4 1 -0.20 0.08 0.17 -0.14 -0.09 -0.03 0.09 0.08 0.06 5 1 -0.39 -0.07 0.08 -0.17 -0.18 -0.03 -0.13 -0.42 -0.05 6 6 0.07 -0.06 -0.02 -0.01 -0.05 0.06 -0.03 0.01 -0.09 7 1 -0.39 0.07 0.08 0.17 -0.19 0.03 -0.13 0.41 -0.05 8 1 -0.20 -0.09 0.17 0.13 -0.08 0.02 0.10 -0.08 0.06 9 1 -0.20 0.09 0.17 -0.13 -0.08 -0.02 -0.10 -0.08 -0.06 10 6 0.07 0.06 -0.02 0.01 -0.05 -0.06 0.03 0.01 0.09 11 1 -0.39 -0.07 0.08 -0.17 -0.19 -0.03 0.12 0.41 0.05 12 6 -0.04 0.00 0.00 0.00 0.10 0.00 -0.07 0.00 -0.16 13 1 -0.05 0.00 0.00 0.00 0.54 0.00 -0.04 0.01 -0.18 14 6 0.07 -0.06 -0.02 -0.01 -0.05 0.06 0.03 -0.02 0.09 15 1 -0.20 -0.09 0.17 0.14 -0.09 0.03 -0.09 0.08 -0.06 16 1 -0.39 0.07 0.08 0.17 -0.18 0.03 0.13 -0.42 0.05 25 26 27 A A A Frequencies -- 1411.0137 1419.1744 1580.5162 Red. masses -- 2.0783 1.3338 1.3708 Frc consts -- 2.4380 1.5828 2.0176 IR Inten -- 2.4817 0.0015 8.3518 Raman Activ -- 0.0250 39.9104 0.0001 Depolar (P) -- 0.7500 0.7500 0.2085 Depolar (U) -- 0.8571 0.8571 0.3450 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.00 0.16 0.00 0.07 0.00 0.00 0.12 0.00 2 1 0.03 -0.02 0.18 0.00 0.63 0.00 0.00 -0.48 0.00 3 6 -0.04 -0.03 -0.08 -0.02 -0.04 -0.05 0.02 -0.01 0.02 4 1 0.16 0.07 0.03 0.02 -0.03 -0.05 -0.11 -0.19 -0.23 5 1 -0.10 -0.40 -0.05 -0.07 -0.20 -0.04 0.00 -0.16 0.03 6 6 -0.04 0.03 -0.09 0.02 -0.04 0.05 -0.02 -0.01 -0.02 7 1 -0.11 0.41 -0.05 0.06 -0.18 0.04 0.00 -0.16 -0.03 8 1 0.16 -0.07 0.02 -0.02 -0.04 0.05 0.11 -0.19 0.23 9 1 0.16 0.07 0.02 -0.02 0.04 0.05 -0.11 -0.19 -0.23 10 6 -0.04 -0.03 -0.09 0.02 0.04 0.05 0.02 -0.01 0.02 11 1 -0.11 -0.41 -0.05 0.06 0.18 0.04 0.00 -0.16 0.03 12 6 0.07 0.00 0.16 0.00 -0.07 0.00 0.00 0.12 0.00 13 1 0.03 0.02 0.18 0.00 -0.62 0.00 0.00 -0.48 0.00 14 6 -0.04 0.03 -0.08 -0.02 0.04 -0.05 -0.02 -0.01 -0.02 15 1 0.16 -0.07 0.03 0.02 0.03 -0.05 0.11 -0.19 0.23 16 1 -0.10 0.40 -0.05 -0.07 0.20 -0.04 0.00 -0.16 -0.03 28 29 30 A A A Frequencies -- 1604.5552 1677.8980 1680.0942 Red. masses -- 1.2128 1.4849 1.2452 Frc consts -- 1.8397 2.4631 2.0709 IR Inten -- 0.0000 0.0010 9.5439 Raman Activ -- 28.1504 0.0337 0.0002 Depolar (P) -- 0.7500 0.7500 0.7498 Depolar (U) -- 0.8571 0.8571 0.8570 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.09 0.00 0.00 0.10 0.00 0.02 0.00 0.02 2 1 0.00 0.28 0.00 0.00 -0.24 0.00 0.01 0.00 0.03 3 6 0.00 -0.01 -0.02 0.01 -0.07 -0.02 -0.01 -0.06 -0.04 4 1 0.08 0.19 0.30 -0.01 0.07 0.26 0.07 0.15 0.32 5 1 -0.06 0.27 -0.02 -0.09 0.32 -0.03 -0.06 0.33 -0.05 6 6 0.00 -0.01 0.02 -0.01 -0.08 0.03 -0.01 0.06 -0.03 7 1 0.06 0.27 0.02 0.10 0.36 0.03 -0.06 -0.32 -0.05 8 1 -0.08 0.19 -0.30 0.00 0.09 -0.30 0.07 -0.15 0.32 9 1 -0.07 -0.19 -0.30 -0.01 0.08 0.29 0.07 0.15 0.32 10 6 0.00 0.01 0.02 0.01 -0.08 -0.03 -0.01 -0.06 -0.04 11 1 0.06 -0.27 0.02 -0.10 0.36 -0.03 -0.06 0.33 -0.05 12 6 0.00 0.09 0.00 0.00 0.10 0.00 0.02 0.00 0.02 13 1 0.00 -0.28 0.00 0.00 -0.24 0.00 0.01 0.00 0.03 14 6 0.00 0.01 -0.02 -0.01 -0.07 0.02 -0.01 0.06 -0.03 15 1 0.08 -0.19 0.30 0.01 0.07 -0.26 0.07 -0.15 0.32 16 1 -0.06 -0.27 -0.02 0.09 0.33 0.03 -0.06 -0.32 -0.05 31 32 33 A A A Frequencies -- 1681.0901 1750.0957 3308.3807 Red. masses -- 1.2452 2.7694 1.0751 Frc consts -- 2.0733 4.9975 6.9330 IR Inten -- 0.0000 0.0000 22.3551 Raman Activ -- 14.4764 39.1833 0.0399 Depolar (P) -- 0.7478 0.7500 0.7122 Depolar (U) -- 0.8557 0.8571 0.8319 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 -0.02 0.00 0.22 0.00 -0.02 0.00 -0.04 2 1 -0.01 0.01 -0.03 0.00 -0.36 0.00 0.20 0.00 0.54 3 6 0.01 0.06 0.04 -0.02 -0.12 -0.03 0.00 -0.02 0.00 4 1 -0.06 -0.16 -0.34 0.02 0.00 0.21 -0.07 0.21 -0.11 5 1 0.06 -0.34 0.05 -0.03 0.31 -0.07 0.02 0.00 0.12 6 6 0.01 -0.06 0.04 0.02 -0.12 0.03 0.00 0.02 0.00 7 1 0.05 0.31 0.05 0.03 0.31 0.07 0.02 0.00 0.11 8 1 -0.06 0.15 -0.31 -0.02 0.00 -0.21 -0.06 -0.21 -0.11 9 1 0.06 0.15 0.31 -0.02 0.00 -0.21 -0.07 0.22 -0.12 10 6 -0.01 -0.06 -0.04 0.02 0.12 0.03 0.00 -0.02 0.00 11 1 -0.05 0.31 -0.05 0.03 -0.31 0.07 0.02 0.00 0.12 12 6 0.02 0.00 0.02 0.00 -0.22 0.00 -0.02 0.00 -0.05 13 1 0.01 0.01 0.03 0.00 0.36 0.00 0.20 0.00 0.56 14 6 -0.01 0.06 -0.04 -0.02 0.12 -0.03 0.00 0.02 0.00 15 1 0.06 -0.16 0.34 0.02 0.00 0.21 -0.07 -0.22 -0.12 16 1 -0.06 -0.34 -0.05 -0.03 -0.31 -0.07 0.02 0.00 0.12 34 35 36 A A A Frequencies -- 3309.5620 3315.7659 3319.7053 Red. masses -- 1.0777 1.0587 1.0559 Frc consts -- 6.9550 6.8581 6.8561 IR Inten -- 0.0100 0.0185 33.8535 Raman Activ -- 92.8088 36.9637 0.0239 Depolar (P) -- 0.7483 0.7500 0.6636 Depolar (U) -- 0.8560 0.8571 0.7978 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 -0.05 0.00 -0.01 0.00 0.00 0.00 0.00 2 1 0.21 0.00 0.59 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 -0.02 0.00 0.00 0.03 0.01 0.00 -0.03 -0.02 4 1 -0.06 0.19 -0.10 0.09 -0.31 0.17 -0.10 0.32 -0.17 5 1 0.02 0.00 0.10 -0.06 -0.01 -0.32 0.06 0.01 0.34 6 6 0.00 0.02 0.00 0.00 0.03 -0.01 0.00 -0.03 0.02 7 1 0.02 0.00 0.10 0.06 -0.01 0.32 -0.06 0.01 -0.34 8 1 -0.06 -0.19 -0.10 -0.09 -0.31 -0.17 0.10 0.32 0.17 9 1 0.06 -0.18 0.10 -0.10 0.32 -0.17 -0.10 0.30 -0.16 10 6 0.00 0.02 0.00 0.00 -0.03 -0.01 0.00 -0.03 -0.01 11 1 -0.02 0.00 -0.10 0.06 0.01 0.34 0.06 0.01 0.33 12 6 0.02 0.00 0.05 0.00 0.01 0.00 0.00 0.00 0.00 13 1 -0.21 0.00 -0.56 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 -0.02 0.00 0.00 -0.03 0.01 0.00 -0.03 0.01 15 1 0.06 0.19 0.10 0.10 0.32 0.17 0.09 0.30 0.16 16 1 -0.02 0.00 -0.10 -0.06 0.01 -0.33 -0.06 0.01 -0.33 37 38 39 A A A Frequencies -- 3322.7408 3327.1734 3394.1293 Red. masses -- 1.0723 1.0687 1.1159 Frc consts -- 6.9750 6.9705 7.5743 IR Inten -- 32.0492 0.0113 6.1902 Raman Activ -- 0.1337 370.6657 0.0752 Depolar (P) -- 0.0878 0.0786 0.7500 Depolar (U) -- 0.1614 0.1457 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.03 0.01 0.00 0.03 0.00 0.00 0.00 2 1 0.12 0.00 0.34 -0.11 0.00 -0.30 0.00 0.00 0.00 3 6 0.00 0.03 0.02 0.00 -0.03 -0.02 -0.01 0.02 -0.04 4 1 0.07 -0.24 0.13 -0.08 0.26 -0.14 0.09 -0.29 0.14 5 1 -0.06 -0.01 -0.31 0.06 0.02 0.33 0.06 0.03 0.35 6 6 0.00 -0.02 0.02 0.00 0.03 -0.02 0.01 0.02 0.04 7 1 -0.06 0.01 -0.30 0.06 -0.02 0.33 -0.06 0.02 -0.35 8 1 0.07 0.24 0.13 -0.08 -0.26 -0.14 -0.09 -0.28 -0.14 9 1 0.07 -0.25 0.13 0.08 -0.25 0.13 0.09 -0.30 0.15 10 6 0.00 0.03 0.02 0.00 0.03 0.02 -0.01 0.02 -0.04 11 1 -0.06 -0.02 -0.32 -0.06 -0.02 -0.32 0.07 0.03 0.36 12 6 -0.01 0.00 -0.03 -0.01 0.00 -0.03 0.00 0.00 0.00 13 1 0.13 0.00 0.35 0.11 0.00 0.29 0.00 0.00 0.00 14 6 0.00 -0.03 0.02 0.00 -0.03 0.02 0.01 0.02 0.04 15 1 0.07 0.25 0.13 0.08 0.25 0.13 -0.09 -0.30 -0.15 16 1 -0.06 0.02 -0.32 -0.06 0.02 -0.32 -0.07 0.03 -0.37 40 41 42 A A A Frequencies -- 3398.1838 3398.9897 3402.3915 Red. masses -- 1.1148 1.1158 1.1138 Frc consts -- 7.5846 7.5954 7.5967 IR Inten -- 0.0050 0.0354 39.0460 Raman Activ -- 102.6050 131.2623 0.1195 Depolar (P) -- 0.7500 0.6699 0.6959 Depolar (U) -- 0.8571 0.8023 0.8207 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 2 1 0.00 0.00 0.00 0.04 0.00 0.12 -0.05 0.00 -0.13 3 6 0.01 -0.02 0.04 -0.01 0.02 -0.04 0.01 -0.02 0.04 4 1 -0.09 0.29 -0.14 0.08 -0.28 0.14 -0.08 0.29 -0.14 5 1 -0.06 -0.03 -0.37 0.06 0.03 0.35 -0.07 -0.03 -0.37 6 6 -0.01 -0.02 -0.04 -0.01 -0.02 -0.04 0.01 0.02 0.04 7 1 0.06 -0.03 0.38 0.06 -0.03 0.34 -0.07 0.03 -0.37 8 1 0.09 0.30 0.15 0.08 0.28 0.14 -0.09 -0.29 -0.14 9 1 0.08 -0.27 0.13 -0.09 0.30 -0.15 -0.08 0.27 -0.14 10 6 -0.01 0.02 -0.04 0.01 -0.02 0.04 0.01 -0.02 0.04 11 1 0.06 0.02 0.35 -0.07 -0.03 -0.37 -0.06 -0.03 -0.35 12 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.01 13 1 0.00 0.00 0.00 -0.04 0.00 -0.12 -0.04 0.00 -0.12 14 6 0.01 0.02 0.04 0.01 0.02 0.04 0.01 0.02 0.04 15 1 -0.09 -0.28 -0.14 -0.09 -0.29 -0.14 -0.08 -0.27 -0.13 16 1 -0.06 0.02 -0.36 -0.07 0.03 -0.35 -0.06 0.03 -0.35 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 395.60128 492.58714 774.53137 X 0.99993 -0.00020 0.01167 Y 0.00020 1.00000 0.00001 Z -0.01167 -0.00001 0.99993 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21894 0.17583 0.11183 Rotational constants (GHZ): 4.56202 3.66380 2.33011 1 imaginary frequencies ignored. Zero-point vibrational energy 397448.5 (Joules/Mol) 94.99247 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 290.68 438.76 543.93 587.53 714.33 (Kelvin) 723.50 750.14 1212.73 1213.01 1217.70 1252.24 1393.42 1558.11 1561.93 1580.17 1593.33 1621.82 1639.85 1688.41 1703.99 1718.21 1971.86 2010.98 2030.13 2041.87 2274.01 2308.59 2414.12 2417.28 2418.71 2517.99 4760.02 4761.72 4770.64 4776.31 4780.68 4787.05 4883.39 4889.22 4890.38 4895.28 Zero-point correction= 0.151380 (Hartree/Particle) Thermal correction to Energy= 0.157021 Thermal correction to Enthalpy= 0.157965 Thermal correction to Gibbs Free Energy= 0.122594 Sum of electronic and zero-point Energies= -231.463805 Sum of electronic and thermal Energies= -231.458164 Sum of electronic and thermal Enthalpies= -231.457220 Sum of electronic and thermal Free Energies= -231.492591 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 98.532 21.810 74.445 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.515 Vibrational 96.755 15.848 8.800 Vibration 1 0.639 1.837 2.115 Vibration 2 0.696 1.664 1.390 Vibration 3 0.748 1.517 1.047 Vibration 4 0.773 1.452 0.932 Vibration 5 0.852 1.258 0.667 Vibration 6 0.858 1.244 0.651 Vibration 7 0.876 1.203 0.607 Q Log10(Q) Ln(Q) Total Bot 0.408032D-56 -56.389306 -129.841175 Total V=0 0.174012D+14 13.240580 30.487562 Vib (Bot) 0.100383D-68 -68.998339 -158.874547 Vib (Bot) 1 0.986172D+00 -0.006047 -0.013924 Vib (Bot) 2 0.621880D+00 -0.206293 -0.475008 Vib (Bot) 3 0.478912D+00 -0.319744 -0.736238 Vib (Bot) 4 0.433786D+00 -0.362724 -0.835204 Vib (Bot) 5 0.332064D+00 -0.478778 -1.102426 Vib (Bot) 6 0.326010D+00 -0.486769 -1.120827 Vib (Bot) 7 0.309200D+00 -0.509761 -1.173767 Vib (V=0) 0.428101D+01 0.631546 1.454189 Vib (V=0) 1 0.160568D+01 0.205660 0.473549 Vib (V=0) 2 0.129796D+01 0.113260 0.260791 Vib (V=0) 3 0.119236D+01 0.076406 0.175931 Vib (V=0) 4 0.116194D+01 0.065185 0.150095 Vib (V=0) 5 0.110022D+01 0.041480 0.095512 Vib (V=0) 6 0.109689D+01 0.040165 0.092483 Vib (V=0) 7 0.108788D+01 0.036582 0.084232 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.139071D+06 5.143236 11.842739 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000158158 -0.000010544 0.000002985 2 1 0.000005581 -0.000000379 0.000007954 3 6 0.000651110 -0.010483177 -0.004059373 4 1 -0.000002866 -0.000003021 -0.000001042 5 1 -0.000012622 0.000018308 0.000005451 6 6 0.000621791 -0.010548630 -0.004021688 7 1 -0.000016002 -0.000021725 0.000001454 8 1 -0.000019529 -0.000017972 -0.000006394 9 1 -0.000002894 0.000018770 0.000005002 10 6 -0.000458095 0.010604115 0.004071115 11 1 -0.000013186 -0.000004207 -0.000033449 12 6 -0.000131026 -0.000004522 -0.000001608 13 1 0.000010012 0.000005022 -0.000002818 14 6 -0.000475076 0.010422087 0.004052173 15 1 0.000000290 0.000015198 0.000006998 16 1 0.000000670 0.000010678 -0.000026759 ------------------------------------------------------------------- Cartesian Forces: Max 0.010604115 RMS 0.003256973 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.008452281 RMS 0.001748591 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. Eigenvalues --- 0.00987 0.01172 0.01402 0.02244 0.02413 Eigenvalues --- 0.02459 0.02639 0.02986 0.03701 0.04026 Eigenvalues --- 0.05067 0.05854 0.06195 0.10060 0.12252 Eigenvalues --- 0.12549 0.12682 0.13485 0.13798 0.14025 Eigenvalues --- 0.14790 0.16176 0.16735 0.20254 0.21936 Eigenvalues --- 0.25223 0.34989 0.36764 0.37041 0.37943 Eigenvalues --- 0.39009 0.39151 0.39389 0.39855 0.39876 Eigenvalues --- 0.40446 0.42241 0.51153 0.53997 0.57292 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Angle between quadratic step and forces= 56.92 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00028257 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000004 Iteration 1 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03331 0.00001 0.00000 0.00002 0.00002 2.03333 R2 2.60991 0.00052 0.00000 0.00037 0.00037 2.61028 R3 2.61058 0.00037 0.00000 -0.00029 -0.00029 2.61028 R4 5.37492 0.00049 0.00000 0.00026 0.00026 5.37518 R5 2.03006 0.00147 0.00000 -0.00001 -0.00001 2.03005 R6 2.02748 -0.00032 0.00000 0.00001 0.00001 2.02750 R7 4.15740 -0.00845 0.00000 0.00000 0.00000 4.15740 R8 4.74755 -0.00062 0.00000 0.00054 0.00054 4.74808 R9 4.90855 -0.00269 0.00000 0.00008 0.00008 4.90863 R10 5.37496 0.00069 0.00000 0.00022 0.00022 5.37518 R11 4.74731 0.00031 0.00000 0.00078 0.00078 4.74808 R12 2.02753 0.00037 0.00000 -0.00003 -0.00003 2.02750 R13 2.03001 0.00001 0.00000 0.00004 0.00004 2.03005 R14 4.90958 -0.00178 0.00000 -0.00094 -0.00094 4.90863 R15 4.15739 -0.00753 0.00000 0.00000 0.00000 4.15739 R16 4.74783 -0.00172 0.00000 0.00024 0.00024 4.74807 R17 4.74882 0.00040 0.00000 -0.00074 -0.00074 4.74808 R18 5.37565 -0.00238 0.00000 -0.00047 -0.00047 5.37518 R19 2.03004 0.00098 0.00000 0.00001 0.00001 2.03004 R20 2.02757 0.00069 0.00000 -0.00007 -0.00007 2.02750 R21 2.61058 0.00064 0.00000 -0.00029 -0.00029 2.61028 R22 2.03331 0.00000 0.00000 0.00001 0.00001 2.03333 R23 2.61001 -0.00092 0.00000 0.00027 0.00027 2.61028 R24 2.03006 0.00000 0.00000 -0.00001 -0.00001 2.03005 R25 2.02757 0.00027 0.00000 -0.00007 -0.00007 2.02750 A1 2.06135 -0.00098 0.00000 -0.00009 -0.00009 2.06125 A2 2.06117 -0.00033 0.00000 0.00008 0.00008 2.06125 A3 2.12884 0.00147 0.00000 0.00000 0.00000 2.12884 A4 2.09509 -0.00100 0.00000 -0.00007 -0.00007 2.09503 A5 2.09057 0.00010 0.00000 -0.00021 -0.00021 2.09036 A6 2.00709 0.00035 0.00000 0.00004 0.00004 2.00713 A7 2.09010 0.00070 0.00000 0.00026 0.00026 2.09036 A8 2.09487 -0.00056 0.00000 0.00016 0.00016 2.09502 A9 2.00719 -0.00065 0.00000 -0.00006 -0.00006 2.00713 A10 2.00720 0.00029 0.00000 -0.00007 -0.00007 2.00713 A11 2.09503 -0.00060 0.00000 0.00000 0.00000 2.09503 A12 2.09015 -0.00064 0.00000 0.00020 0.00020 2.09035 A13 2.06116 0.00004 0.00000 0.00010 0.00010 2.06126 A14 2.12883 -0.00021 0.00000 0.00002 0.00002 2.12884 A15 2.06142 0.00014 0.00000 -0.00016 -0.00016 2.06126 A16 2.09503 0.00003 0.00000 0.00000 0.00000 2.09503 A17 2.09036 -0.00024 0.00000 0.00000 0.00000 2.09036 A18 2.00710 0.00002 0.00000 0.00003 0.00003 2.00713 D1 -0.25113 -0.00164 0.00000 -0.00021 -0.00021 -0.25135 D2 -2.92669 -0.00041 0.00000 0.00033 0.00033 -2.92635 D3 -3.11913 -0.00227 0.00000 -0.00019 -0.00019 -3.11932 D4 0.48850 -0.00104 0.00000 0.00036 0.00036 0.48886 D5 2.92598 -0.00180 0.00000 0.00037 0.00037 2.92635 D6 0.25183 -0.00040 0.00000 -0.00048 -0.00048 0.25135 D7 -0.48918 -0.00127 0.00000 0.00032 0.00032 -0.48886 D8 3.11985 0.00013 0.00000 -0.00053 -0.00053 3.11933 D9 0.25160 0.00133 0.00000 -0.00025 -0.00025 0.25135 D10 3.11980 0.00125 0.00000 -0.00046 -0.00046 3.11933 D11 2.92630 -0.00091 0.00000 0.00005 0.00005 2.92635 D12 -0.48869 -0.00099 0.00000 -0.00016 -0.00016 -0.48885 D13 -3.11947 0.00006 0.00000 0.00015 0.00015 -3.11932 D14 0.48878 0.00052 0.00000 0.00007 0.00007 0.48885 D15 -0.25132 -0.00004 0.00000 -0.00003 -0.00003 -0.25134 D16 -2.92625 0.00042 0.00000 -0.00010 -0.00010 -2.92635 Item Value Threshold Converged? Maximum Force 0.000108 0.000450 YES RMS Force 0.000024 0.000300 YES Maximum Displacement 0.001245 0.001800 YES RMS Displacement 0.000283 0.001200 YES Predicted change in Energy=-1.102562D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.076 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3811 -DE/DX = 0.0005 ! ! R3 R(1,6) 1.3815 -DE/DX = 0.0004 ! ! R4 R(1,11) 2.8443 -DE/DX = 0.0005 ! ! R5 R(3,4) 1.0743 -DE/DX = 0.0015 ! ! R6 R(3,5) 1.0729 -DE/DX = -0.0003 ! ! R7 R(3,14) 2.2 -DE/DX = -0.0085 ! ! R8 R(3,16) 2.5123 -DE/DX = -0.0006 ! ! R9 R(4,14) 2.5975 -DE/DX = -0.0027 ! ! R10 R(5,12) 2.8443 -DE/DX = 0.0007 ! ! R11 R(5,14) 2.5122 -DE/DX = 0.0003 ! ! R12 R(6,7) 1.0729 -DE/DX = 0.0004 ! ! R13 R(6,8) 1.0742 -DE/DX = 0.0 ! ! R14 R(6,9) 2.598 -DE/DX = -0.0018 ! ! R15 R(6,10) 2.2 -DE/DX = -0.0075 ! ! R16 R(6,11) 2.5124 -DE/DX = -0.0017 ! ! R17 R(7,10) 2.513 -DE/DX = 0.0004 ! ! R18 R(7,12) 2.8447 -DE/DX = -0.0024 ! ! R19 R(9,10) 1.0742 -DE/DX = 0.001 ! ! R20 R(10,11) 1.0729 -DE/DX = 0.0007 ! ! R21 R(10,12) 1.3815 -DE/DX = 0.0006 ! ! R22 R(12,13) 1.076 -DE/DX = 0.0 ! ! R23 R(12,14) 1.3812 -DE/DX = -0.0009 ! ! R24 R(14,15) 1.0743 -DE/DX = 0.0 ! ! R25 R(14,16) 1.0729 -DE/DX = 0.0003 ! ! A1 A(2,1,3) 118.1066 -DE/DX = -0.001 ! ! A2 A(2,1,6) 118.0964 -DE/DX = -0.0003 ! ! A3 A(3,1,6) 121.9736 -DE/DX = 0.0015 ! ! A4 A(1,3,4) 120.0401 -DE/DX = -0.001 ! ! A5 A(1,3,5) 119.7807 -DE/DX = 0.0001 ! ! A6 A(4,3,5) 114.9975 -DE/DX = 0.0004 ! ! A7 A(1,6,7) 119.7538 -DE/DX = 0.0007 ! ! A8 A(1,6,8) 120.027 -DE/DX = -0.0006 ! ! A9 A(7,6,8) 115.0036 -DE/DX = -0.0007 ! ! A10 A(9,10,11) 115.0043 -DE/DX = 0.0003 ! ! A11 A(9,10,12) 120.0363 -DE/DX = -0.0006 ! ! A12 A(11,10,12) 119.7568 -DE/DX = -0.0006 ! ! A13 A(10,12,13) 118.0955 -DE/DX = 0.0 ! ! A14 A(10,12,14) 121.9728 -DE/DX = -0.0002 ! ! A15 A(13,12,14) 118.1104 -DE/DX = 0.0001 ! ! A16 A(12,14,15) 120.0362 -DE/DX = 0.0 ! ! A17 A(12,14,16) 119.7689 -DE/DX = -0.0002 ! ! A18 A(15,14,16) 114.9984 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) -14.3888 -DE/DX = -0.0016 ! ! D2 D(2,1,3,5) -167.6868 -DE/DX = -0.0004 ! ! D3 D(6,1,3,4) -178.713 -DE/DX = -0.0023 ! ! D4 D(6,1,3,5) 27.9891 -DE/DX = -0.001 ! ! D5 D(2,1,6,7) 167.6462 -DE/DX = -0.0018 ! ! D6 D(2,1,6,8) 14.4286 -DE/DX = -0.0004 ! ! D7 D(3,1,6,7) -28.0281 -DE/DX = -0.0013 ! ! D8 D(3,1,6,8) 178.7543 -DE/DX = 0.0001 ! ! D9 D(9,10,12,13) 14.4158 -DE/DX = 0.0013 ! ! D10 D(9,10,12,14) 178.7512 -DE/DX = 0.0012 ! ! D11 D(11,10,12,13) 167.6647 -DE/DX = -0.0009 ! ! D12 D(11,10,12,14) -27.9999 -DE/DX = -0.001 ! ! D13 D(10,12,14,15) -178.7325 -DE/DX = 0.0001 ! ! D14 D(10,12,14,16) 28.0051 -DE/DX = 0.0005 ! ! D15 D(13,12,14,15) -14.3994 -DE/DX = 0.0 ! ! 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File lengths (MBytes): RWF= 24 Int= 0 D2E= 0 Chk= 7 Scr= 1 Normal termination of Gaussian 03 at Fri Feb 11 21:48:41 2011.